A0A023T393_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A023T393, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 181 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S89.3Confident96.1Very high98 Ų9837.2 Ų37.269%0.68519%0.194SC*.  0147.70-540000107.8V102 P104S1-V102 CarbonylContact C-O 3.57Å; S1-V102 VanDerWaalsContact CA-O 3.23Å; S1-V102 WeakPolarHBondContact CA-O 3.38Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å; S1-P104 WeakPolarHBondContact OG-CD 3.33Å
2H93.2Very high96.2Very high49 Ų4935.8 Ų35.823%0.22719%0.189CC..EExtended strand (participates in β ladder)trans-136.3166.2-179.9-66.8-76.1000109.8D28 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.92Å; H2-D28 IonicContact CG-OD2 3.45Å; H2-D28 IonicContact ND1-OD1 2.69Å; H2-D28 IonicContact ND1-OD2 3.31Å; H2-D28 PolarHBondContact ND1-OD2 3.39Å; H2-V102 PolarHBondContact N-O 3.19Å; H2-V102 PolarHBondContact O-N 3.18Å; H2-L167 HydrophobicContact CB-CD1 4.44Å; H2-L167 HydrophobicContact CB-CD2 4.04Å; H2-L171 HydrophobicContact CB-CD1 3.81Å; H2-L171 HydrophobicContact CB-CD2 4.24Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.44Å
3S94.6Very high96.1Very high11 Ų1137.5 Ų37.58%0.07719%0.192CC..EExtended strand (participates in β ladder)trans-143.7152.3-178.258.10000111.7R5 V27 D28 Y100 D101S3-R5 VanDerWaalsContact CB-NH1 3.25Å; S3-R5 PolarHBondContact OG-NH1 3.28Å; S3-V27 WeakPolarHBondContact O-CA 3.44Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 3.18Å; S3-D28 PolarHBondContact OG-OD1 2.85Å; S3-Y100 VanDerWaalsContact CA-O 3.3Å; S3-Y100 WeakPolarHBondContact CA-O 3.19Å; S3-D101 WeakPolarHBondContact CB-OD1 3.45Å
4M95.3Very high95.7Very high0 Ų038.4 Ų38.40%020%0.201CC..EExtended strand (participates in β ladder)trans-126.6127.4169.6-160.4155.890.400108.8Y6 Y26 V27 F32 G99 Y100 W166 L167 H170M4-Y6 HydrophobicContact CE-CE2 3.58Å; M4-Y6 WeakPolarHBondContact CE-OH 3.47Å; M4-Y6 HydrophobicContact CG-CE2 3.98Å; M4-Y6 HydrophobicContact SD-CE2 4.36Å; M4-Y26 WeakPolarHBondContact CA-O 3.31Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; M4-V27 HydrophobicContact SD-CG2 4.24Å; M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.31Å; M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.04Å; M4-Y100 HydrophobicContact CB-CE1 3.87Å; M4-Y100 HydrophobicContact CB-CE2 4.01Å; M4-Y100 HydrophobicContact CE-CE1 3.95Å; M4-Y100 WeakPolarHBondContact CE-OH 3.23Å; M4-Y100 PolarHBondContact N-O 2.64Å; M4-Y100 PolarHBondContact O-N 3.25Å; M4-Y100 PolarHBondContact SD-OH 3.29Å; M4-Y100 VanDerWaalsContact SD-OH 3.38Å; M4-W166 HydrophobicContact CE-CB 3.9Å; M4-L167 HydrophobicContact CB-CD1 4.29Å; M4-H170 PolarHBondContact SD-ND1 2.8Å
5R96.1Very high95.2Very high62 Ų6241.9 Ų41.923%0.23425%0.251CS..EExtended strand (participates in β ladder)trans-131.6137-178.3-66.3-176.8177.375.716.3110.7S3 F7 G25 Y26 D101S3-R5 VanDerWaalsContact CB-NH1 3.25Å; S3-R5 PolarHBondContact OG-NH1 3.28Å; R5-F7 HydrophobicContact CB-CE2 3.76Å; R5-F7 HydrophobicContact CB-CZ 4.24Å; R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; R5-Y26 PolarHBondContact N-O 3.24Å; R5-Y26 PolarHBondContact O-N 3.38Å; R5-D101 IonicContact CZ-OD1 2.97Å; R5-D101 IonicContact NH2-OD1 3.96Å; R5-D101 PolarHBondContact NH2-OD1 2.83Å; R5-D101 IonicContact NH2-OD2 3.09Å
6Y96.9Very high94.8Very high11 Ų1152.6 Ų52.64%0.04329%0.286CS..EExtended strand (participates in β ladder)trans-120.6138.1171.8-67.9-89.2000109.7M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 3.58Å; M4-Y6 WeakPolarHBondContact CE-OH 3.47Å; M4-Y6 HydrophobicContact CG-CE2 3.98Å; M4-Y6 HydrophobicContact SD-CE2 4.36Å; Y6-Y8 HydrophobicContact CD1-CE1 4.25Å; Y6-Y8 HydrophobicContact CG-CE1 4.44Å; Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.28Å; Y6-V24 WeakPolarHBondContact CA-O 3.35Å; Y6-F32 HydrophobicContact CE1-CZ 4.04Å; Y6-F32 AromaticContact CZ-CZ 3.9Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; Y6-V33 HydrophobicContact CE1-CG2 4.07Å; Y6-M97 WeakPolarHBondContact O-CA 3.32Å; Y6-Y98 HydrophobicContact CD2-CD2 4.36Å; Y6-Y98 HydrophobicContact CD2-CE1 4.26Å; Y6-Y98 AromaticContact CD2-CE2 3.55Å; Y6-Y98 HydrophobicContact CD2-CE2 3.55Å; Y6-Y98 AromaticContact CD2-CZ 3.5Å; Y6-Y98 VanDerWaalsContact CD2-CZ 3.5Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.35Å; Y6-Y98 HydrophobicContact CE2-CE2 4.22Å; Y6-Y98 HydrophobicContact CG-CE1 4.01Å; Y6-Y98 HydrophobicContact CG-CE2 4.15Å; Y6-Y98 AromaticContact CG-CZ 3.63Å; Y6-Y98 PolarHBondContact N-O 2.84Å; Y6-Y98 PolarHBondContact O-N 3.22Å
7F98.4Very high94.4Very high82 Ų8253.1 Ų53.136%0.3631%0.306SS..EExtended strand (participates in β ladder)trans-123.8117.1177-58.5-97000108.9R5 A23 V24 Y26 T96 M97R5-F7 HydrophobicContact CB-CE2 3.76Å; R5-F7 HydrophobicContact CB-CZ 4.24Å; F7-A23 WeakPolarHBondContact O-CA 3.37Å; F7-V24 HydrophobicContact CB-CG2 3.78Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.2Å; F7-V24 PolarHBondContact O-N 2.93Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CD2-CE2 4.28Å; F7-Y26 HydrophobicContact CE2-CD2 4.07Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; F7-T96 WeakPolarHBondContact CA-O 3.13Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 3.94Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.81Å
8Y98.5Very high94.4Very high8 Ų855.8 Ų55.83%0.03132%0.315CS..EExtended strand (participates in β ladder)trans-109135.5177.1-61.8-7.8000108.7Y6 F21 I22 A23 F66 N69 Y73 Q95 T96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.25Å; Y6-Y8 HydrophobicContact CG-CE1 4.44Å; Y8-F21 HydrophobicContact CD1-CZ 4.34Å; Y8-F21 HydrophobicContact CD2-CE2 4.38Å; Y8-F21 AromaticContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CG-CE2 4.2Å; Y8-F21 AromaticContact CG-CZ 3.84Å; Y8-F21 HydrophobicContact CG-CZ 3.84Å; Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.04Å; Y8-A23 HydrophobicContact CD1-CB 3.31Å; Y8-A23 HydrophobicContact CE1-CB 3.45Å; Y8-A23 VanDerWaalsContact CE1-CB 3.45Å; Y8-A23 HydrophobicContact CG-CB 4.22Å; Y8-F66 HydrophobicContact CE1-CD1 4.26Å; Y8-F66 AromaticContact CE1-CE1 3.58Å; Y8-F66 HydrophobicContact CE1-CE1 3.58Å; Y8-F66 AromaticContact CZ-CE1 3.59Å; Y8-F66 VanDerWaalsContact OH-CE1 3.27Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.2Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.24Å; Y8-Y73 HydrophobicContact CD2-CE2 4.07Å; Y8-Y73 AromaticContact CD2-CZ 3.73Å; Y8-Y73 VanDerWaalsContact CD2-OH 3.28Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.39Å; Y8-Q95 CarbonylContact O-C 3.57Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.23Å; Y8-T96 PolarHBondContact N-O 3.13Å; Y8-T96 PolarHBondContact O-N 2.91Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 HydrophobicContact CE1-CE1 4.07Å; Y8-Y98 HydrophobicContact CE2-CD1 4.43Å; Y8-Y98 AromaticContact CE2-CE1 3.54Å; Y8-Y98 HydrophobicContact CE2-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CE1 3.43Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.43Å; Y8-Y98 AromaticContact CZ-CZ 3.97Å; Y8-Y98 WeakPolarHBondContact OH-CE1 3.23Å; Y8-Y98 PolarHBondContact OH-OH 2.8Å
9T98.6Very high94.4Very high29 Ų2954.1 Ų54.118%0.17831%0.306CS..EExtended strand (participates in β ladder)trans-136123.5179.3-640000108.9M11 F21 I22 T93 W94 Q95T9-M11 HydrophobicContact CG2-CE 4.07Å; T9-M11 HydrophobicContact CG2-CG 4.01Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; T9-F21 CarbonylContact O-C 3.51Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; T9-I22 PolarHBondContact N-O 2.95Å; T9-I22 PolarHBondContact O-N 2.8Å; T9-T93 HydrophobicContact CG2-CG2 3.8Å; T9-W94 WeakPolarHBondContact CA-O 3.46Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å; T9-Q95 PolarHBondContact OG1-NE2 3.35Å
10A98.4Very high94.6Very high2 Ų255.2 Ų55.22%0.01731%0.305CS..EExtended strand (participates in β ladder)trans-112.8125.3170.600000110.3R20 F21 Y73 L77 T93 W94A10-R20 CarbonylContact C-O 3.48Å; A10-R20 WeakPolarHBondContact CA-O 3.25Å; A10-F21 HydrophobicContact CB-CD2 4.3Å; A10-Y73 HydrophobicContact CB-CD1 3.91Å; A10-Y73 HydrophobicContact CB-CG 4.24Å; A10-L77 HydrophobicContact CB-CD1 3.85Å; A10-L77 HydrophobicContact CB-CG 4.49Å; A10-T93 CarbonylContact O-C 3.55Å; A10-T93 WeakPolarHBondContact O-CA 3.47Å; A10-W94 HydrophobicContact CB-CB 4.47Å; A10-W94 PolarHBondContact N-O 2.79Å; A10-W94 PolarHBondContact O-N 2.86Å
11M98.1Very high94.8Very high57 Ų5752.7 Ų52.728%0.28129%0.291SS..EExtended strand (participates in β ladder)trans-117.2114.9180-66.8161.6-79.600108.7T9 P19 R20 I22 T93T9-M11 HydrophobicContact CG2-CE 4.07Å; T9-M11 HydrophobicContact CG2-CG 4.01Å; T9-M11 HydrophobicContact CG2-SD 4.34Å; M11-P19 CarbonylContact O-C 3.43Å; M11-P19 WeakPolarHBondContact O-CA 3.44Å; M11-P19 WeakPolarHBondContact O-CB 3.47Å; M11-R20 HydrophobicContact CE-CB 4.09Å; M11-R20 HydrophobicContact CE-CG 4.29Å; M11-R20 PolarHBondContact N-O 3.11Å; M11-R20 PolarHBondContact O-N 2.75Å; M11-I22 HydrophobicContact CE-CD1 3.76Å; M11-I22 HydrophobicContact CE-CG1 4.33Å; M11-T93 HydrophobicContact CG-CG2 3.94Å
12S96.9Very high95.2Very high20 Ų2049.3 Ų49.314%0.1427%0.265CS..  trans-64.3149.9171.758.20000110.8S91 H92S12-S91 PolarHBondContact O-OG 2.88Å; S12-H92 PolarHBondContact N-O 3.04Å; S12-H92 WeakPolarHBondContact OG-CA 3.28Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 2.86Å
13R94.4Very high95.5Very high58 Ų5847 Ų4722%0.21925%0.254CS..  trans-13476.9-178.9-47-173.4-134.7-175.810.1110.5G15 R16 E18 R20 D38R13-G15 PolarHBondContact O-N 3.09Å; R13-R16 HydrophobicContact CB-CB 3.89Å; R13-R16 PolarHBondContact O-N 3.22Å; R13-E18 PolarHBondContact NE-O 3.37Å; R13-R20 VanDerWaalsContact CZ-CB 3.42Å; R13-R20 VanDerWaalsContact NH2-CG 3.33Å; R13-D38 IonicContact CZ-OD1 3.63Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 VanDerWaalsContact NH1-CG 3.26Å; R13-D38 IonicContact NH1-OD1 3.73Å; R13-D38 PolarHBondContact NH1-OD1 2.79Å; R13-D38 VanDerWaalsContact NH1-OD1 3.09Å; R13-D38 IonicContact NH1-OD2 3.84Å; R13-D38 PolarHBondContact NH1-OD2 3.18Å; R13-D38 IonicContact NH2-OD1 3.98Å; R13-D38 PolarHBondContact NH2-OD1 2.97Å; R13-D38 IonicContact NH2-OD2 3.69Å
14P90.5Very high95.7Very high50 Ų5047.4 Ų47.433%0.32526%0.257SS..THydrogen-bonded Turntrans-50.1126.6-179.8-26.333.9000111.7R16 E88 A89 G90P14-R16 PolarHBondContact O-N 3.23Å; P14-E88 WeakPolarHBondContact CB-O 3.37Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; P14-A89 WeakPolarHBondContact CG-O 3.17Å; P14-G90 WeakPolarHBondContact CG-O 3.38Å
15G88.8Confident95.8Very high92 Ų9247.4 Ų47.495%0.94826%0.257SS*.THydrogen-bonded Turntrans70.25.7-178.900000116.1R13R13-G15 PolarHBondContact O-N 3.09Å
16R88.5Confident95.9Very high213 Ų21347.7 Ų47.780%0.80426%0.258SS*.SBendtrans-125.218-178.1-59-177.1-179.9-129.60.8113.6R13 P14R13-R16 HydrophobicContact CB-CB 3.89Å; R13-R16 PolarHBondContact O-N 3.22Å; P14-R16 PolarHBondContact O-N 3.23Å
17G88.9Confident95.9Very high61 Ų6147.2 Ų47.263%0.62926%0.256SS*.SBendtrans97.4-153.5176.400000113.8
18E93Very high95.7Very high101 Ų10144.9 Ų44.947%0.47225%0.248SC..SBendtrans-68.9153.1-176.8-70.3-72.7-170.200112.3R13 R74R13-E18 PolarHBondContact NE-O 3.37Å; E18-R74 IonicContact OE1-NH1 2.74Å; E18-R74 PolarHBondContact OE1-NH1 3.25Å; E18-R74 WeakPolarHBondContact OE2-CD 3.13Å; E18-R74 IonicContact OE2-NH1 2.68Å
19P95.9Very high95.4Very high23 Ų2351.8 Ų51.815%0.14929%0.285CS..PPolyproline II helixtrans-54143174-26.536.1000112.6M11 R74 L77M11-P19 CarbonylContact O-C 3.43Å; M11-P19 WeakPolarHBondContact O-CA 3.44Å; M11-P19 WeakPolarHBondContact O-CB 3.47Å; P19-R74 HydrophobicContact CG-CB 4.37Å; P19-R74 HydrophobicContact CG-CG 4.04Å; P19-L77 HydrophobicContact CB-CD1 3.71Å; P19-L77 HydrophobicContact CG-CD1 3.83Å
20R97.8Very high95.3Very high77 Ų7753.2 Ų53.229%0.29129%0.294SS..EExtended strand (participates in β ladder)trans-75.8130.4168.2-162.8164.4174.4-176.6-2.9109.1A10 M11 R13 I22 D36 D38A10-R20 CarbonylContact C-O 3.48Å; A10-R20 WeakPolarHBondContact CA-O 3.25Å; M11-R20 HydrophobicContact CE-CB 4.09Å; M11-R20 HydrophobicContact CE-CG 4.29Å; M11-R20 PolarHBondContact N-O 3.11Å; M11-R20 PolarHBondContact O-N 2.75Å; R13-R20 VanDerWaalsContact CZ-CB 3.42Å; R13-R20 VanDerWaalsContact NH2-CG 3.33Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; R20-D36 IonicContact CZ-OD1 3.8Å; R20-D36 IonicContact CZ-OD2 3.27Å; R20-D36 IonicContact NE-OD1 3.57Å; R20-D36 PolarHBondContact NE-OD1 2.74Å; R20-D36 IonicContact NE-OD2 3.84Å; R20-D36 IonicContact NH2-OD1 2.76Å; R20-D36 PolarHBondContact NH2-OD1 3.21Å; R20-D36 IonicContact NH2-OD2 3.74Å; R20-D36 PolarHBondContact NH2-OD2 3.03Å; R20-D38 HydrophobicContact CG-CB 4.22Å
21F98.6Very high95.3Very high2 Ų255.6 Ų55.61%0.00931%0.305CS..EExtended strand (participates in β ladder)trans-113128169.2178.4-97000110.1Y8 T9 A10 A23 F35 S37 F66 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.34Å; Y8-F21 HydrophobicContact CD2-CE2 4.38Å; Y8-F21 AromaticContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CD2-CZ 3.98Å; Y8-F21 HydrophobicContact CG-CE2 4.2Å; Y8-F21 AromaticContact CG-CZ 3.84Å; Y8-F21 HydrophobicContact CG-CZ 3.84Å; T9-F21 CarbonylContact O-C 3.51Å; T9-F21 WeakPolarHBondContact O-CA 3.32Å; A10-F21 HydrophobicContact CB-CD2 4.3Å; F21-A23 HydrophobicContact CE1-CB 3.78Å; F21-A23 HydrophobicContact CZ-CB 4Å; F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 4.07Å; F21-F35 HydrophobicContact CE1-CE1 4.41Å; F21-S37 PolarHBondContact N-OG 3.37Å; F21-S37 PolarHBondContact O-N 2.96Å; F21-S37 PolarHBondContact O-OG 3.32Å; F21-F66 HydrophobicContact CE1-CB 4.3Å; F21-F66 HydrophobicContact CE1-CD1 4.28Å; F21-N69 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 4.2Å; F21-N69 HydrophobicContact CZ-CB 3.68Å; F21-T70 HydrophobicContact CB-CG2 3.91Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.4Å; F21-Y73 HydrophobicContact CD2-CD1 4.14Å; F21-Y73 HydrophobicContact CD2-CD2 4.45Å; F21-Y73 AromaticContact CD2-CG 3.94Å; F21-Y73 HydrophobicContact CD2-CG 3.94Å; F21-Y73 AromaticContact CE2-CD1 3.82Å; F21-Y73 HydrophobicContact CE2-CD1 3.82Å; F21-Y73 AromaticContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CE1 4.14Å; F21-Y73 HydrophobicContact CE2-CE2 4.15Å; F21-Y73 AromaticContact CE2-CG 3.68Å; F21-Y73 HydrophobicContact CE2-CG 3.68Å
22I98.6Very high95.2Very high27 Ų2752.9 Ų52.914%0.13829%0.291CS..EExtended strand (participates in β ladder)trans-123132.7173.6-60.9173.1000107.5Y8 T9 M11 R20 V24 F35Y8-I22 CarbonylContact C-O 3.54Å; Y8-I22 WeakPolarHBondContact CA-O 3.04Å; T9-I22 PolarHBondContact N-O 2.95Å; T9-I22 PolarHBondContact O-N 2.8Å; M11-I22 HydrophobicContact CE-CD1 3.76Å; M11-I22 HydrophobicContact CE-CG1 4.33Å; R20-I22 HydrophobicContact CG-CG1 4.24Å; I22-V24 HydrophobicContact CG2-CG1 4.24Å; I22-F35 WeakPolarHBondContact CA-O 3.25Å
23A98.6Very high95.3Very high0 Ų052 Ų520%029%0.285CS..EExtended strand (participates in β ladder)trans-122.3137.316900000109.9F7 Y8 F21 R34 F35 F66F7-A23 WeakPolarHBondContact O-CA 3.37Å; Y8-A23 HydrophobicContact CD1-CB 3.31Å; Y8-A23 HydrophobicContact CE1-CB 3.45Å; Y8-A23 VanDerWaalsContact CE1-CB 3.45Å; Y8-A23 HydrophobicContact CG-CB 4.22Å; F21-A23 HydrophobicContact CE1-CB 3.78Å; F21-A23 HydrophobicContact CZ-CB 4Å; A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.38Å; A23-F35 HydrophobicContact CB-CB 4.26Å; A23-F35 PolarHBondContact N-O 2.95Å; A23-F35 PolarHBondContact O-N 2.67Å; A23-F66 HydrophobicContact CB-CD1 3.51Å; A23-F66 HydrophobicContact CB-CE1 3.42Å; A23-F66 VanDerWaalsContact CB-CE1 3.42Å; A23-F66 HydrophobicContact CB-CG 4.25Å; A23-F66 HydrophobicContact CB-CZ 4.11Å
24V98.6Very high95.5Very high20 Ų2052.1 Ų52.112%0.12129%0.286CS..EExtended strand (participates in β ladder)trans-133.3145.4173-62.90000109.8Y6 F7 I22 Y26 Q31 V33 R34Y6-V24 CarbonylContact C-O 3.58Å; Y6-V24 VanDerWaalsContact CA-O 3.28Å; Y6-V24 WeakPolarHBondContact CA-O 3.35Å; F7-V24 HydrophobicContact CB-CG2 3.78Å; F7-V24 HydrophobicContact CD2-CG2 4.3Å; F7-V24 HydrophobicContact CG-CG2 4.49Å; F7-V24 PolarHBondContact N-O 3.2Å; F7-V24 PolarHBondContact O-N 2.93Å; I22-V24 HydrophobicContact CG2-CG1 4.24Å; V24-Y26 HydrophobicContact CB-CE2 4.19Å; V24-Y26 HydrophobicContact CG2-CD2 4.49Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; V24-V33 WeakPolarHBondContact CA-O 3.47Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.16Å
25G97.9Very high95.9Very high0 Ų049.9 Ų49.90%027%0.271CS..EExtended strand (participates in β ladder)trans-125.4141.9177.400000111R5 Q31 F32 V33R5-G25 CarbonylContact O-C 3.57Å; R5-G25 WeakPolarHBondContact O-CA 3.47Å; G25-Q31 WeakPolarHBondContact O-CA 3.22Å; G25-Q31 WeakPolarHBondContact O-CG 3.29Å; G25-F32 WeakPolarHBondContact O-CD1 3.3Å; G25-F32 PolarHBondContact O-N 3.19Å; G25-V33 PolarHBondContact N-O 2.88Å; G25-V33 VanDerWaalsContact N-O 3.07Å; G25-V33 PolarHBondContact O-N 3.48Å
26Y97.6Very high96.3Very high69 Ų6946.6 Ų46.627%0.27123%0.231SC..EExtended strand (participates in β ladder)trans-126.1137.6179.4-71.3-100.2000110.2M4 R5 F7 V24 T30 Q31M4-Y26 WeakPolarHBondContact CA-O 3.31Å; R5-Y26 PolarHBondContact N-O 3.24Å; R5-Y26 PolarHBondContact O-N 3.38Å; F7-Y26 HydrophobicContact CD2-CD2 4.05Å; F7-Y26 HydrophobicContact CD2-CE2 4.28Å; F7-Y26 HydrophobicContact CE2-CD2 4.07Å; F7-Y26 HydrophobicContact CE2-CE2 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.19Å; V24-Y26 HydrophobicContact CG2-CD2 4.49Å; V24-Y26 HydrophobicContact CG2-CE2 3.82Å; Y26-T30 WeakPolarHBondContact CA-O 3.45Å; Y26-Q31 HydrophobicContact CD1-CB 3.94Å; Y26-Q31 VanDerWaalsContact CD1-N 3.3Å; Y26-Q31 HydrophobicContact CE1-CB 3.48Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.48Å; Y26-Q31 HydrophobicContact CE1-CG 4.15Å; Y26-Q31 HydrophobicContact CE2-CB 4.33Å; Y26-Q31 HydrophobicContact CE2-CG 4.1Å
27V96.4Very high96.8Very high0 Ų037.8 Ų37.80%020%0.202CC..EExtended strand (participates in β ladder)trans-107120.2158.7176.20000105.9S3 M4 D29 T30 F32 W50 L167 H170 L171 L178S3-V27 WeakPolarHBondContact O-CA 3.44Å; M4-V27 HydrophobicContact CG-CG2 4.3Å; M4-V27 HydrophobicContact SD-CG2 4.24Å; V27-D29 PolarHBondContact O-N 3.44Å; V27-T30 PolarHBondContact N-O 2.8Å; V27-T30 PolarHBondContact O-N 2.95Å; V27-F32 HydrophobicContact CG2-CD1 3.85Å; V27-F32 HydrophobicContact CG2-CE1 3.86Å; V27-F32 HydrophobicContact CG2-CG 4.42Å; V27-F32 HydrophobicContact CG2-CZ 4.44Å; V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.33Å; V27-L167 HydrophobicContact CG1-CD1 3.7Å; V27-L167 HydrophobicContact CG2-CD1 4.37Å; V27-H170 HydrophobicContact CG2-CB 4Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; V27-L178 HydrophobicContact CB-CD1 4.34Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.47Å
28D94.1Very high97.1Very high33 Ų3339.1 Ų39.118%0.17620%0.195CC..THydrogen-bonded Turntrans49.4-122.5-164.3-58-38.3000110.3H2 S3H2-D28 WeakPolarHBondContact CA-OD1 3.29Å; H2-D28 IonicContact CE1-OD2 3.92Å; H2-D28 IonicContact CG-OD2 3.45Å; H2-D28 IonicContact ND1-OD1 2.69Å; H2-D28 IonicContact ND1-OD2 3.31Å; H2-D28 PolarHBondContact ND1-OD2 3.39Å; S3-D28 PolarHBondContact N-OD1 2.9Å; S3-D28 PolarHBondContact O-N 3.18Å; S3-D28 PolarHBondContact OG-OD1 2.85Å
29D93.8Very high97.3Very high153 Ų15335.9 Ų35.982%0.81819%0.186SC*.THydrogen-bonded Turntrans-97.67.2179.3-60.1-51.5000113.2V27V27-D29 PolarHBondContact O-N 3.44Å
30T95.9Very high97.3Very high60 Ų6040.4 Ų40.437%0.36823%0.225SC..EExtended strand (participates in β ladder)trans-100.7116.1-177.7-58.90000111.4Y26 V27 F32 A48 L178Y26-T30 WeakPolarHBondContact CA-O 3.45Å; V27-T30 PolarHBondContact N-O 2.8Å; V27-T30 PolarHBondContact O-N 2.95Å; T30-F32 PolarHBondContact O-N 3Å; T30-A48 HydrophobicContact CG2-CB 4.28Å; T30-L178 HydrophobicContact CG2-CD2 4.26Å
31Q97.6Very high97.2Very high51 Ų5140.5 Ų40.524%0.23824%0.238CC..EExtended strand (participates in β ladder)trans-66.9126.6172.6-166.9-177.8-4.700110V24 G25 Y26 V33 R47V24-Q31 VanDerWaalsContact CG1-NE2 3.28Å; G25-Q31 WeakPolarHBondContact O-CA 3.22Å; G25-Q31 WeakPolarHBondContact O-CG 3.29Å; Y26-Q31 HydrophobicContact CD1-CB 3.94Å; Y26-Q31 VanDerWaalsContact CD1-N 3.3Å; Y26-Q31 HydrophobicContact CE1-CB 3.48Å; Y26-Q31 VanDerWaalsContact CE1-CB 3.48Å; Y26-Q31 HydrophobicContact CE1-CG 4.15Å; Y26-Q31 HydrophobicContact CE2-CB 4.33Å; Y26-Q31 HydrophobicContact CE2-CG 4.1Å; Q31-V33 PolarHBondContact NE2-O 3.12Å; Q31-R47 HydrophobicContact CB-CB 4.47Å; Q31-R47 HydrophobicContact CG-CB 4.08Å; Q31-R47 HydrophobicContact CG-CG 4.36Å; Q31-R47 CarbonylContact O-C 3.59Å
32F97.4Very high97.1Very high0 Ų042.1 Ų42.10%025%0.249CC..EExtended strand (participates in β ladder)trans-119.1-23.5-17876.5-81.2000114M4 Y6 G25 V27 T30 R47 A48 W50 I51 H170M4-F32 HydrophobicContact CG-CE1 4.46Å; M4-F32 HydrophobicContact SD-CZ 4.31Å; Y6-F32 HydrophobicContact CE1-CZ 4.04Å; Y6-F32 AromaticContact CZ-CZ 3.9Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.36Å; G25-F32 WeakPolarHBondContact O-CD1 3.3Å; G25-F32 PolarHBondContact O-N 3.19Å; V27-F32 HydrophobicContact CG2-CD1 3.85Å; V27-F32 HydrophobicContact CG2-CE1 3.86Å; V27-F32 HydrophobicContact CG2-CG 4.42Å; V27-F32 HydrophobicContact CG2-CZ 4.44Å; T30-F32 PolarHBondContact O-N 3Å; F32-R47 PolarHBondContact O-N 3.11Å; F32-A48 HydrophobicContact CB-CB 4.31Å; F32-W50 HydrophobicContact CB-CH2 3.29Å; F32-W50 HydrophobicContact CB-CZ2 3.28Å; F32-W50 HydrophobicContact CB-CZ3 4.26Å; F32-W50 HydrophobicContact CD1-CH2 4.26Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.25Å; F32-W50 AromaticContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CH2 3.53Å; F32-W50 AromaticContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ3 4.45Å; F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.86Å; F32-I51 HydrophobicContact CD2-CG1 3.95Å; F32-I51 HydrophobicContact CE2-CD1 4.26Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; F32-H170 AromaticContact CE2-CE1 3.82Å; F32-H170 AromaticContact CE2-NE2 3.92Å
33V97.9Very high97Very high2 Ų248 Ų481%0.01227%0.269CS..EExtended strand (participates in β ladder)trans-136.7152.1176.7-72.70000112.6Y6 V24 G25 Q31 T44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 4.07Å; V24-V33 WeakPolarHBondContact CA-O 3.47Å; G25-V33 PolarHBondContact N-O 2.88Å; G25-V33 VanDerWaalsContact N-O 3.07Å; G25-V33 PolarHBondContact O-N 3.48Å; Q31-V33 PolarHBondContact NE2-O 3.12Å; V33-T44 HydrophobicContact CB-CG2 4.13Å; V33-T44 HydrophobicContact CG1-CG2 4.13Å; V33-E45 WeakPolarHBondContact CA-O 3.3Å; V33-I51 HydrophobicContact CG1-CG1 4.47Å; V33-W59 HydrophobicContact CG1-CH2 4.22Å; V33-W59 HydrophobicContact CG1-CZ3 3.95Å
34R98.5Very high97Very high61 Ų6148.3 Ų48.323%0.2327%0.271CS..EExtended strand (participates in β ladder)trans-142.7144.4169.7-179.3172.1171.493.64.8111.1A23 V24 D36 E45 R47A23-R34 CarbonylContact O-C 3.59Å; A23-R34 VanDerWaalsContact O-CA 3.3Å; A23-R34 WeakPolarHBondContact O-CA 3.38Å; V24-R34 HydrophobicContact CG1-CB 4.44Å; V24-R34 HydrophobicContact CG1-CG 4.16Å; R34-D36 IonicContact CZ-OD2 2.67Å; R34-D36 IonicContact NH2-OD2 2.95Å; R34-D36 PolarHBondContact NH2-OD2 3.49Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 2.81Å; R34-R47 HydrophobicContact CB-CG 3.84Å
35F98.7Very high97Very high2 Ų250.2 Ų50.21%0.00928%0.279CS..EExtended strand (participates in β ladder)trans-130.3142.4164.5176-86.1000109.3F21 I22 A23 P42 F66 K67F21-F35 AromaticContact CD1-CD1 3.81Å; F21-F35 HydrophobicContact CD1-CD1 3.81Å; F21-F35 AromaticContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CD1-CE1 3.88Å; F21-F35 HydrophobicContact CE1-CD1 4.07Å; F21-F35 HydrophobicContact CE1-CE1 4.41Å; I22-F35 WeakPolarHBondContact CA-O 3.25Å; A23-F35 HydrophobicContact CB-CB 4.26Å; A23-F35 PolarHBondContact N-O 2.95Å; A23-F35 PolarHBondContact O-N 2.67Å; F35-P42 HydrophobicContact CE2-CB 3.97Å; F35-P42 HydrophobicContact CZ-CB 3.8Å; F35-F66 HydrophobicContact CB-CB 4Å; F35-F66 HydrophobicContact CB-CD2 3.54Å; F35-F66 HydrophobicContact CB-CE2 4.14Å; F35-F66 HydrophobicContact CB-CG 3.8Å; F35-F66 HydrophobicContact CD1-CB 3.69Å; F35-F66 HydrophobicContact CD1-CG 4.35Å; F35-F66 HydrophobicContact CD2-CB 3.63Å; F35-F66 HydrophobicContact CD2-CD2 4.04Å; F35-F66 HydrophobicContact CD2-CG 4.22Å; F35-F66 HydrophobicContact CE1-CB 4.01Å; F35-F66 HydrophobicContact CE2-CB 3.96Å; F35-F66 HydrophobicContact CG-CB 3.49Å; F35-F66 VanDerWaalsContact CG-CB 3.49Å; F35-F66 AromaticContact CG-CD2 3.91Å; F35-F66 HydrophobicContact CG-CD2 3.91Å; F35-F66 AromaticContact CG-CG 3.88Å; F35-F66 HydrophobicContact CG-CG 3.88Å; F35-F66 HydrophobicContact CZ-CB 4.14Å; F35-K67 HydrophobicContact CE2-CG 4.32Å; F35-K67 HydrophobicContact CZ-CG 4.15Å
36D98.6Very high97Very high23 Ų2352.3 Ų52.312%0.12329%0.292CS..EExtended strand (participates in β ladder)trans-136.8118176.4-158.7-34.4000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 3.8Å; R20-D36 IonicContact CZ-OD2 3.27Å; R20-D36 IonicContact NE-OD1 3.57Å; R20-D36 PolarHBondContact NE-OD1 2.74Å; R20-D36 IonicContact NE-OD2 3.84Å; R20-D36 IonicContact NH2-OD1 2.76Å; R20-D36 PolarHBondContact NH2-OD1 3.21Å; R20-D36 IonicContact NH2-OD2 3.74Å; R20-D36 PolarHBondContact NH2-OD2 3.03Å; R34-D36 IonicContact CZ-OD2 2.67Å; R34-D36 IonicContact NH2-OD2 2.95Å; R34-D36 PolarHBondContact NH2-OD2 3.49Å; D36-D38 PolarHBondContact O-N 2.76Å; D36-D38 WeakPolarHBondContact OD1-CB 3.48Å; D36-D38 PolarHBondContact OD1-N 2.76Å; D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.26Å; D36-A39 PolarHBondContact O-N 3.37Å
37S97.8Very high97Very high28 Ų2854 Ų5420%0.19630%0.298CS..THydrogen-bonded Turntrans-68.3-16.2-178.875.60000113F21F21-S37 PolarHBondContact N-OG 3.37Å; F21-S37 PolarHBondContact O-N 2.96Å; F21-S37 PolarHBondContact O-OG 3.32Å
38D96.4Very high97Very high89 Ų8954.2 Ų54.248%0.47630%0.3SS..THydrogen-bonded Turntrans-91.3-3.2-179.6-134.941.1000113.1R13 R20 D36R13-D38 IonicContact CZ-OD1 3.63Å; R13-D38 IonicContact CZ-OD2 2.8Å; R13-D38 VanDerWaalsContact NH1-CG 3.26Å; R13-D38 IonicContact NH1-OD1 3.73Å; R13-D38 PolarHBondContact NH1-OD1 2.79Å; R13-D38 VanDerWaalsContact NH1-OD1 3.09Å; R13-D38 IonicContact NH1-OD2 3.84Å; R13-D38 PolarHBondContact NH1-OD2 3.18Å; R13-D38 IonicContact NH2-OD1 3.98Å; R13-D38 PolarHBondContact NH2-OD1 2.97Å; R13-D38 IonicContact NH2-OD2 3.69Å; R20-D38 HydrophobicContact CG-CB 4.22Å; D36-D38 PolarHBondContact O-N 2.76Å; D36-D38 WeakPolarHBondContact OD1-CB 3.48Å; D36-D38 PolarHBondContact OD1-N 2.76Å
39A96.4Very high97Very high34 Ų3457.7 Ų57.728%0.28132%0.324SS..SBendtrans-65.2149.117600000110.8D36 S41 P42D36-A39 HydrophobicContact CB-CB 4.47Å; D36-A39 WeakPolarHBondContact O-CB 3.26Å; D36-A39 PolarHBondContact O-N 3.37Å; A39-S41 PolarHBondContact O-N 2.88Å; A39-S41 VanDerWaalsContact O-N 3.14Å; A39-P42 WeakPolarHBondContact O-CD 3.42Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å
40A95.8Very high97Very high118 Ų11851.1 Ų51.198%0.97529%0.288SS*.SBendtrans-58.2-29.917800000113
41S95.4Very high97.1Very high78 Ų7848.3 Ų48.355%0.54527%0.271SS..SBendtrans-132.290.7170.4-170.90000108.5A39 R43A39-S41 PolarHBondContact O-N 2.88Å; A39-S41 VanDerWaalsContact O-N 3.14Å; S41-R43 PolarHBondContact O-N 3.02Å
42P96.5Very high96.9Very high37 Ų3752 Ų5224%0.2429%0.288CS..  trans-64.2107.6-176.6-23.935000111.6F35 A39 K67F35-P42 HydrophobicContact CE2-CB 3.97Å; F35-P42 HydrophobicContact CZ-CB 3.8Å; A39-P42 WeakPolarHBondContact O-CD 3.42Å; A39-P42 VanDerWaalsContact O-CG 3.28Å; A39-P42 WeakPolarHBondContact O-CG 3.49Å; P42-K67 VanDerWaalsContact O-CE 3.23Å; P42-K67 WeakPolarHBondContact O-CE 3.17Å
43R97.8Very high96.7Very high150 Ų15057.6 Ų57.657%0.56631%0.314SS*.  trans-143.3159.3176.564.1-176.1170177.6-2.7110.5S41 E45 T63S41-R43 PolarHBondContact O-N 3.02Å; R43-E45 HydrophobicContact CG-CG 4.26Å; R43-T63 HydrophobicContact CB-CG2 4.19Å
44T98.2Very high96.6Very high7 Ų757.9 Ų57.94%0.04332%0.315CS..  trans-70.7135170.4-46.10000108.6V33 W59 N62 T63 F66V33-T44 HydrophobicContact CB-CG2 4.13Å; V33-T44 HydrophobicContact CG1-CG2 4.13Å; T44-W59 HydrophobicContact CG2-CE3 4.02Å; T44-W59 HydrophobicContact CG2-CZ3 3.88Å; T44-N62 HydrophobicContact CG2-CB 4.27Å; T44-N62 VanDerWaalsContact OG1-C 3.29Å; T44-T63 PolarHBondContact N-OG1 2.91Å; T44-T63 VanDerWaalsContact OG1-CA 3.29Å; T44-T63 WeakPolarHBondContact OG1-CA 3.45Å; T44-T63 PolarHBondContact OG1-N 2.82Å; T44-T63 PolarHBondContact OG1-OG1 2.62Å; T44-F66 HydrophobicContact CG2-CD2 4.18Å; T44-F66 HydrophobicContact CG2-CE2 3.65Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.39Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.28Å
45E97.9Very high96.5Very high60 Ų6056.6 Ų56.628%0.2832%0.321SS..EExtended strand (participates in β ladder)trans-122.5141.1-178.9-59.9-177.8164.800110.8V33 R34 R43 R47V33-E45 WeakPolarHBondContact CA-O 3.3Å; R34-E45 PolarHBondContact N-O 3.42Å; R34-E45 PolarHBondContact O-N 2.81Å; R43-E45 HydrophobicContact CG-CG 4.26Å; E45-R47 IonicContact OE2-CZ 3.71Å; E45-R47 VanDerWaalsContact OE2-CZ 3.27Å; E45-R47 IonicContact OE2-NH1 3.72Å; E45-R47 PolarHBondContact OE2-NH1 3.43Å; E45-R47 IonicContact OE2-NH2 2.75Å; E45-R47 PolarHBondContact OE2-NH2 2.78Å
46P97.8Very high96.4Very high43 Ų4361 Ų6128%0.27935%0.35SS..EExtended strand (participates in β ladder)trans-65.4148.2172.228.6-34.3000110.7I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.57Å; P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.97Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å
47R97.8Very high96.3Very high104 Ų10468 Ų6839%0.39238%0.381SS..  trans-129.71.2174.3-65.9-64-177.2-99.95.2113.6Q31 F32 R34 E45Q31-R47 HydrophobicContact CB-CB 4.47Å; Q31-R47 HydrophobicContact CG-CB 4.08Å; Q31-R47 HydrophobicContact CG-CG 4.36Å; Q31-R47 CarbonylContact O-C 3.59Å; F32-R47 PolarHBondContact O-N 3.11Å; R34-R47 HydrophobicContact CB-CG 3.84Å; E45-R47 IonicContact OE2-CZ 3.71Å; E45-R47 VanDerWaalsContact OE2-CZ 3.27Å; E45-R47 IonicContact OE2-NH1 3.72Å; E45-R47 PolarHBondContact OE2-NH1 3.43Å; E45-R47 IonicContact OE2-NH2 2.75Å; E45-R47 PolarHBondContact OE2-NH2 2.78Å
48A95.8Very high96.2Very high6 Ų667.2 Ų67.25%0.0538%0.375CS..SBendtrans-139.6144.4171.400000110.2T30 F32 W50 I51T30-A48 HydrophobicContact CG2-CB 4.28Å; F32-A48 HydrophobicContact CB-CB 4.31Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.32Å; A48-W50 HydrophobicContact CB-CG 4.33Å; A48-W50 HydrophobicContact CB-CZ2 4.24Å; A48-W50 VanDerWaalsContact CB-NE1 3.33Å; A48-W50 PolarHBondContact O-N 2.94Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.77Å
49P95.3Very high96.2Very high106 Ų10664.8 Ų64.869%0.68836%0.359SS*.G310 helixtrans-58-37.5-176.9-26.935.1000113.7I51 E52P49-I51 PolarHBondContact O-N 2.98Å; P49-E52 WeakPolarHBondContact O-CB 3.44Å; P49-E52 PolarHBondContact O-N 2.86Å; P49-E52 VanDerWaalsContact O-N 3.09Å
50W94.4Very high96.3Very high15 Ų1568.6 Ų68.66%0.05737%0.374CS..G310 helixtrans-67.9-18.5-176.758.4-104.8000114.1V27 F32 A48 Q53 H170 N173 T177 L178V27-W50 HydrophobicContact CB-CH2 4.33Å; V27-W50 HydrophobicContact CB-CZ2 4.33Å; V27-W50 HydrophobicContact CG2-CH2 3.84Å; V27-W50 HydrophobicContact CG2-CZ2 4.33Å; F32-W50 HydrophobicContact CB-CH2 3.29Å; F32-W50 HydrophobicContact CB-CZ2 3.28Å; F32-W50 HydrophobicContact CB-CZ3 4.26Å; F32-W50 HydrophobicContact CD1-CH2 4.26Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.25Å; F32-W50 AromaticContact CG-CH2 3.53Å; F32-W50 HydrophobicContact CG-CH2 3.53Å; F32-W50 AromaticContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ2 3.99Å; F32-W50 HydrophobicContact CG-CZ3 4.45Å; A48-W50 VanDerWaalsContact C-N 3.27Å; A48-W50 HydrophobicContact CB-CD2 4.32Å; A48-W50 HydrophobicContact CB-CG 4.33Å; A48-W50 HydrophobicContact CB-CZ2 4.24Å; A48-W50 VanDerWaalsContact CB-NE1 3.33Å; A48-W50 PolarHBondContact O-N 2.94Å; W50-Q53 VanDerWaalsContact O-CG 3.29Å; W50-Q53 WeakPolarHBondContact O-CG 3.13Å; W50-Q53 PolarHBondContact O-OE1 3.13Å; W50-H170 HydrophobicContact CH2-CB 3.94Å; W50-H170 HydrophobicContact CZ3-CB 3.65Å; W50-H170 AromaticContact CZ3-CD2 3.82Å; W50-H170 AromaticContact CZ3-CG 3.92Å; W50-N173 HydrophobicContact CE3-CB 4.12Å; W50-T177 VanDerWaalsContact CD1-OG1 3.27Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.86Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å
51I96.3Very high96.3Very high0 Ų069.3 Ų69.30%035%0.352CS..G310 helixtrans-83.9-18.6175.7-16570.8000111.4F32 V33 P46 A48 P49 Q53 E54 Y58 W59 H170F32-I51 HydrophobicContact CD2-CB 4.44Å; F32-I51 HydrophobicContact CD2-CD1 3.86Å; F32-I51 HydrophobicContact CD2-CG1 3.95Å; F32-I51 HydrophobicContact CE2-CD1 4.26Å; F32-I51 VanDerWaalsContact O-CG2 3.25Å; F32-I51 WeakPolarHBondContact O-CG2 3.45Å; V33-I51 HydrophobicContact CG1-CG1 4.47Å; P46-I51 HydrophobicContact CB-CG2 3.57Å; A48-I51 WeakPolarHBondContact O-CG2 3.36Å; A48-I51 PolarHBondContact O-N 2.77Å; P49-I51 PolarHBondContact O-N 2.98Å; I51-Q53 PolarHBondContact O-N 3.38Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.27Å; I51-E54 PolarHBondContact O-N 3.45Å; I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.31Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.98Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; I51-H170 VanDerWaalsContact CD1-CD2 3.45Å; I51-H170 WeakPolarHBondContact CD1-CD2 3.46Å
52E94.6Very high96.4Very high128 Ų12866.6 Ų66.660%0.59833%0.331SS*.THydrogen-bonded Turntrans-65-18.8-177.5-62.1-178.1-171.700113.2P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.77Å; P46-E52 HydrophobicContact CG-CG 3.97Å; P49-E52 WeakPolarHBondContact O-CB 3.44Å; P49-E52 PolarHBondContact O-N 2.86Å; P49-E52 VanDerWaalsContact O-N 3.09Å; E52-E54 PolarHBondContact O-N 3.41Å
53Q93.7Very high96.5Very high119 Ų11965.5 Ų65.556%0.55632%0.324SS*.THydrogen-bonded Turntrans-72.1-11.9173.973-168.145.100114W50 I51 N173W50-Q53 VanDerWaalsContact O-CG 3.29Å; W50-Q53 WeakPolarHBondContact O-CG 3.13Å; W50-Q53 PolarHBondContact O-OE1 3.13Å; I51-Q53 PolarHBondContact O-N 3.38Å; I51-Q53 VanDerWaalsContact O-N 3.12Å; Q53-N173 HydrophobicContact CG-CB 4.39Å; Q53-N173 PolarHBondContact NE2-OD1 3.1Å
54E95.5Very high96.5Very high8 Ų863.8 Ų63.84%0.03732%0.322CS..SBendtrans-64.6136.7173.2-73-62.5149.400111.4I51 E52 Y58 W59 R169 N173I51-E54 HydrophobicContact CD1-CG 3.63Å; I51-E54 HydrophobicContact CG1-CG 4.18Å; I51-E54 VanDerWaalsContact O-CB 3.31Å; I51-E54 WeakPolarHBondContact O-CB 3.33Å; I51-E54 WeakPolarHBondContact O-CG 3.27Å; I51-E54 PolarHBondContact O-N 3.45Å; E52-E54 PolarHBondContact O-N 3.41Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CD2 4.49Å; E54-Y58 HydrophobicContact CB-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.98Å; E54-Y58 HydrophobicContact CG-CD2 4.18Å; E54-Y58 HydrophobicContact CG-CE1 4.2Å; E54-Y58 HydrophobicContact CG-CE2 4.36Å; E54-Y58 HydrophobicContact CG-CG 3.98Å; E54-W59 HydrophobicContact CB-CZ2 4.3Å; E54-W59 PolarHBondContact O-NE1 3.11Å; E54-R169 VanDerWaalsContact CD-NH2 3.33Å; E54-R169 IonicContact OE1-CZ 3.54Å; E54-R169 VanDerWaalsContact OE1-CZ 3.31Å; E54-R169 IonicContact OE1-NE 3.77Å; E54-R169 PolarHBondContact OE1-NE 3.18Å; E54-R169 IonicContact OE1-NH2 2.76Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 3.64Å; E54-R169 IonicContact OE2-NE 3.67Å; E54-R169 PolarHBondContact OE2-NE 2.97Å; E54-R169 IonicContact OE2-NH1 3.63Å; E54-R169 IonicContact OE2-NH2 3.84Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E54-N173 PolarHBondContact OE1-ND2 3.27Å
55G95.7Very high96.4Very high33 Ų3366.6 Ų66.634%0.3434%0.336SS..  trans-72.6168.6-177.800000113.9E57 Y58 W59G55-E57 PolarHBondContact O-N 3.45Å; G55-Y58 WeakPolarHBondContact O-CB 2.98Å; G55-Y58 PolarHBondContact O-N 3.44Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å
56P96.4Very high96.4Very high96 Ų9663.8 Ų63.862%0.62332%0.323SS*.Hα-helixtrans-56.9-35.5-177.922.5-33.4000113.3Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.47Å; P56-W59 PolarHBondContact O-N 3.32Å; P56-W59 VanDerWaalsContact O-N 3.1Å; P56-D60 WeakPolarHBondContact O-CB 3.42Å; P56-D60 PolarHBondContact O-N 2.95Å
57E96.8Very high96.4Very high168 Ų16866.2 Ų66.279%0.78533%0.329SS*.Hα-helixtrans-58.8-36.9178-64.1176.2-179.600113G55 R61G55-E57 PolarHBondContact O-N 3.45Å; E57-R61 WeakPolarHBondContact O-CB 3.37Å; E57-R61 PolarHBondContact O-N 3.32Å
58Y95.4Very high96.4Very high13 Ų1364.9 Ų64.95%0.05133%0.333CS..Hα-helixtrans-64.5-48175173.2-88.8000110.7I51 E54 G55 P56 N62 W166 H170I51-Y58 HydrophobicContact CD1-CE1 4.26Å; I51-Y58 HydrophobicContact CG1-CE1 4.31Å; E54-Y58 HydrophobicContact CB-CD1 3.67Å; E54-Y58 HydrophobicContact CB-CD2 4.49Å; E54-Y58 HydrophobicContact CB-CE1 4.28Å; E54-Y58 HydrophobicContact CB-CG 3.8Å; E54-Y58 HydrophobicContact CG-CD1 3.98Å; E54-Y58 HydrophobicContact CG-CD2 4.18Å; E54-Y58 HydrophobicContact CG-CE1 4.2Å; E54-Y58 HydrophobicContact CG-CE2 4.36Å; E54-Y58 HydrophobicContact CG-CG 3.98Å; G55-Y58 WeakPolarHBondContact O-CB 2.98Å; G55-Y58 PolarHBondContact O-N 3.44Å; P56-Y58 VanDerWaalsContact C-N 3.27Å; P56-Y58 PolarHBondContact O-N 3.47Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.44Å; Y58-N62 WeakPolarHBondContact O-CB 3.46Å; Y58-N62 PolarHBondContact O-N 3.07Å; Y58-N62 PolarHBondContact O-ND2 3.25Å; Y58-W166 AromaticContact CD2-CH2 3.71Å; Y58-W166 HydrophobicContact CD2-CH2 3.71Å; Y58-W166 AromaticContact CD2-CZ3 3.59Å; Y58-W166 HydrophobicContact CD2-CZ3 3.59Å; Y58-W166 HydrophobicContact CE2-CE3 4.14Å; Y58-W166 AromaticContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CH2 3.99Å; Y58-W166 AromaticContact CE2-CZ3 3.54Å; Y58-W166 HydrophobicContact CE2-CZ3 3.54Å; Y58-H170 AromaticContact CE2-NE2 3.91Å; Y58-H170 AromaticContact CZ-NE2 3.97Å; Y58-H170 PolarHBondContact OH-NE2 3.15Å
59W97.6Very high96.4Very high38 Ų3866.2 Ų66.214%0.14434%0.339CS..Hα-helixtrans-67.5-41.1-177.3-64.3112.9000112.4V33 T44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4.22Å; V33-W59 HydrophobicContact CG1-CZ3 3.95Å; T44-W59 HydrophobicContact CG2-CE3 4.02Å; T44-W59 HydrophobicContact CG2-CZ3 3.88Å; P46-W59 HydrophobicContact CB-CH2 3.64Å; P46-W59 HydrophobicContact CB-CZ2 4.02Å; P46-W59 HydrophobicContact CB-CZ3 4.49Å; P46-W59 HydrophobicContact CG-CH2 4.29Å; P46-W59 HydrophobicContact CG-CZ2 4.47Å; I51-W59 HydrophobicContact CB-CH2 4.43Å; I51-W59 HydrophobicContact CG1-CH2 3.72Å; I51-W59 HydrophobicContact CG1-CZ2 4Å; I51-W59 HydrophobicContact CG2-CH2 3.98Å; I51-W59 HydrophobicContact CG2-CZ2 4.38Å; I51-W59 WeakPolarHBondContact O-CZ2 3.46Å; E54-W59 HydrophobicContact CB-CZ2 4.3Å; E54-W59 PolarHBondContact O-NE1 3.11Å; G55-W59 VanDerWaalsContact O-CD1 3.24Å; P56-W59 PolarHBondContact O-N 3.32Å; P56-W59 VanDerWaalsContact O-N 3.1Å; W59-T63 WeakPolarHBondContact O-CB 3.25Å; W59-T63 PolarHBondContact O-N 2.83Å; W59-T63 PolarHBondContact O-OG1 3.28Å
60D97.9Very high96.5Very high113 Ų11362.4 Ų62.460%0.60431%0.314SS*.Hα-helixtrans-66.1-45.8177.5-73.1-19.7000111.1P56 T63 Q64P56-D60 WeakPolarHBondContact O-CB 3.42Å; P56-D60 PolarHBondContact O-N 2.95Å; D60-T63 PolarHBondContact O-N 2.81Å; D60-Q64 PolarHBondContact O-N 3.43Å
61R96.7Very high96.7Very high133 Ų13366 Ų6650%0.50233%0.331SS..Hα-helixtrans-59.4-51.3176.3179.5-178.3173.2-177.8-0.5111.6E57 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.37Å; E57-R61 PolarHBondContact O-N 3.32Å; R61-T63 VanDerWaalsContact C-N 3.31Å; R61-T63 PolarHBondContact O-N 3.01Å; R61-Q64 PolarHBondContact O-N 2.75Å; R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.29Å; R61-I65 PolarHBondContact O-N 2.98Å
62N96.4Very high96.7Very high21 Ų2169 Ų6911%0.11235%0.35CS..Hα-helixtrans-64-39-179.8-79.8-76.4000111.5T44 Y58 Q64 I65 F66T44-N62 HydrophobicContact CG2-CB 4.27Å; T44-N62 VanDerWaalsContact OG1-C 3.29Å; Y58-N62 WeakPolarHBondContact CE2-ND2 3.44Å; Y58-N62 WeakPolarHBondContact O-CB 3.46Å; Y58-N62 PolarHBondContact O-N 3.07Å; Y58-N62 PolarHBondContact O-ND2 3.25Å; N62-Q64 VanDerWaalsContact C-N 3.33Å; N62-Q64 PolarHBondContact O-N 3.19Å; N62-I65 PolarHBondContact O-N 2.72Å; N62-F66 HydrophobicContact CB-CE2 4.22Å; N62-F66 WeakPolarHBondContact O-CD2 3.44Å; N62-F66 WeakPolarHBondContact O-CG 3.37Å; N62-F66 PolarHBondContact O-N 2.83Å
63T98.2Very high96.8Very high14 Ų1463.4 Ų63.49%0.08632%0.323CS..Hα-helixtrans-60.4-44.2175.3-64.90000111.4R43 T44 W59 D60 R61 F66 K67R43-T63 HydrophobicContact CB-CG2 4.19Å; T44-T63 PolarHBondContact N-OG1 2.91Å; T44-T63 VanDerWaalsContact OG1-CA 3.29Å; T44-T63 WeakPolarHBondContact OG1-CA 3.45Å; T44-T63 PolarHBondContact OG1-N 2.82Å; T44-T63 PolarHBondContact OG1-OG1 2.62Å; W59-T63 WeakPolarHBondContact O-CB 3.25Å; W59-T63 PolarHBondContact O-N 2.83Å; W59-T63 PolarHBondContact O-OG1 3.28Å; D60-T63 PolarHBondContact O-N 2.81Å; R61-T63 VanDerWaalsContact C-N 3.31Å; R61-T63 PolarHBondContact O-N 3.01Å; T63-F66 PolarHBondContact O-N 3.34Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 2.81Å; T63-K67 PolarHBondContact O-N 3.23Å
64Q98.1Very high97Very high114 Ų11460 Ų6053%0.53331%0.305SS..Hα-helixtrans-65.4-39.9177.7-17158.428.200111.9D60 R61 N62 K67 T68D60-Q64 PolarHBondContact O-N 3.43Å; R61-Q64 PolarHBondContact O-N 2.75Å; N62-Q64 VanDerWaalsContact C-N 3.33Å; N62-Q64 PolarHBondContact O-N 3.19Å; Q64-K67 PolarHBondContact O-N 3.38Å; Q64-T68 PolarHBondContact O-N 3.45Å; Q64-T68 PolarHBondContact O-OG1 2.69Å
65I96Very high97Very high66 Ų6662.7 Ų62.734%0.33832%0.318SS..Hα-helixtrans-59-48.5174.6-70.2166.2000110.7R61 N62 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.01Å; R61-I65 WeakPolarHBondContact O-CG1 3.29Å; R61-I65 PolarHBondContact O-N 2.98Å; N62-I65 PolarHBondContact O-N 2.72Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.66Å; I65-T68 PolarHBondContact O-N 3.42Å; I65-N69 PolarHBondContact O-N 3.22Å; I65-N69 PolarHBondContact O-ND2 3.19Å
66F97.8Very high97.1Very high2 Ų262.9 Ų62.91%0.00931%0.311CS..Hα-helixtrans-68.3-32.1179.7-64.9-49.5000113.5Y8 F21 A23 F35 T44 N62 T63 N69 T70Y8-F66 HydrophobicContact CE1-CD1 4.26Å; Y8-F66 AromaticContact CE1-CE1 3.58Å; Y8-F66 HydrophobicContact CE1-CE1 3.58Å; Y8-F66 AromaticContact CZ-CE1 3.59Å; Y8-F66 VanDerWaalsContact OH-CE1 3.27Å; Y8-F66 WeakPolarHBondContact OH-CE1 3.2Å; F21-F66 HydrophobicContact CE1-CB 4.3Å; F21-F66 HydrophobicContact CE1-CD1 4.28Å; A23-F66 HydrophobicContact CB-CD1 3.51Å; A23-F66 HydrophobicContact CB-CE1 3.42Å; A23-F66 VanDerWaalsContact CB-CE1 3.42Å; A23-F66 HydrophobicContact CB-CG 4.25Å; A23-F66 HydrophobicContact CB-CZ 4.11Å; F35-F66 HydrophobicContact CB-CB 4Å; F35-F66 HydrophobicContact CB-CD2 3.54Å; F35-F66 HydrophobicContact CB-CE2 4.14Å; F35-F66 HydrophobicContact CB-CG 3.8Å; F35-F66 HydrophobicContact CD1-CB 3.69Å; F35-F66 HydrophobicContact CD1-CG 4.35Å; F35-F66 HydrophobicContact CD2-CB 3.63Å; F35-F66 HydrophobicContact CD2-CD2 4.04Å; F35-F66 HydrophobicContact CD2-CG 4.22Å; F35-F66 HydrophobicContact CE1-CB 4.01Å; F35-F66 HydrophobicContact CE2-CB 3.96Å; F35-F66 HydrophobicContact CG-CB 3.49Å; F35-F66 VanDerWaalsContact CG-CB 3.49Å; F35-F66 AromaticContact CG-CD2 3.91Å; F35-F66 HydrophobicContact CG-CD2 3.91Å; F35-F66 AromaticContact CG-CG 3.88Å; F35-F66 HydrophobicContact CG-CG 3.88Å; F35-F66 HydrophobicContact CZ-CB 4.14Å; T44-F66 HydrophobicContact CG2-CD2 4.18Å; T44-F66 HydrophobicContact CG2-CE2 3.65Å; T44-F66 WeakPolarHBondContact OG1-CD2 3.39Å; T44-F66 WeakPolarHBondContact OG1-CE2 3.28Å; N62-F66 HydrophobicContact CB-CE2 4.22Å; N62-F66 WeakPolarHBondContact O-CD2 3.44Å; N62-F66 WeakPolarHBondContact O-CG 3.37Å; N62-F66 PolarHBondContact O-N 2.83Å; T63-F66 PolarHBondContact O-N 3.34Å; F66-N69 PolarHBondContact O-N 2.79Å; F66-T70 PolarHBondContact O-N 2.95Å; F66-T70 PolarHBondContact O-OG1 3.5Å
67K97.6Very high97.1Very high94 Ų9458.8 Ų58.841%0.40928%0.284SS..Hα-helixtrans-64.2-43.4171.3-76.4178.6177.8177.90111.7F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.32Å; F35-K67 HydrophobicContact CZ-CG 4.15Å; P42-K67 VanDerWaalsContact O-CE 3.23Å; P42-K67 WeakPolarHBondContact O-CE 3.17Å; T63-K67 HydrophobicContact CG2-CD 4.21Å; T63-K67 WeakPolarHBondContact O-CG 2.81Å; T63-K67 PolarHBondContact O-N 3.23Å; Q64-K67 PolarHBondContact O-N 3.38Å; I65-K67 VanDerWaalsContact C-N 3.35Å; I65-K67 PolarHBondContact O-N 2.66Å; K67-T70 WeakPolarHBondContact O-CB 3.45Å; K67-T70 PolarHBondContact O-N 3Å; K67-Q71 PolarHBondContact O-N 2.9Å
68T97.7Very high97.1Very high76 Ų7655.8 Ų55.847%0.46627%0.265SS..Hα-helixtrans-61.6-46.6173.1-60.20000110.9Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 3.45Å; Q64-T68 PolarHBondContact O-OG1 2.69Å; I65-T68 PolarHBondContact O-N 3.42Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.82Å; T68-Q71 WeakPolarHBondContact O-CB 3.4Å; T68-Q71 PolarHBondContact O-N 3.06Å; T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.04Å
69N96.9Very high97.2Very high34 Ų3457.7 Ų57.718%0.18228%0.275CS..Hα-helixtrans-60.9-34.9177.4-74.5-26.5000112.7Y8 F21 I65 F66 Q71 T72 Y73Y8-N69 WeakPolarHBondContact CE2-ND2 3.24Å; F21-N69 HydrophobicContact CE1-CB 4.17Å; F21-N69 HydrophobicContact CE2-CB 4.2Å; F21-N69 HydrophobicContact CZ-CB 3.68Å; I65-N69 PolarHBondContact O-N 3.22Å; I65-N69 PolarHBondContact O-ND2 3.19Å; F66-N69 PolarHBondContact O-N 2.79Å; N69-Q71 PolarHBondContact O-N 2.86Å; N69-T72 PolarHBondContact O-N 2.8Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.33Å; N69-Y73 WeakPolarHBondContact O-CB 3.47Å; N69-Y73 WeakPolarHBondContact O-CD2 3.48Å; N69-Y73 PolarHBondContact O-N 3.06Å
70T97.8Very high97.1Very high25 Ų2555.9 Ų55.915%0.15327%0.269CS..Hα-helixtrans-55.8-41.7174.1-59.30000111.1F21 F66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.91Å; F21-T70 VanDerWaalsContact CD1-OG1 3.28Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.4Å; F66-T70 PolarHBondContact O-N 2.95Å; F66-T70 PolarHBondContact O-OG1 3.5Å; K67-T70 WeakPolarHBondContact O-CB 3.45Å; K67-T70 PolarHBondContact O-N 3Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.82Å; T70-R74 PolarHBondContact O-N 3.43Å
71Q97.1Very high97.1Very high92 Ų9251.6 Ų51.643%0.4325%0.246SC..Hα-helixtrans-71.4-45.7176.9-58.1-58.9-55.200111.8K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 2.9Å; T68-Q71 WeakPolarHBondContact O-CB 3.4Å; T68-Q71 PolarHBondContact O-N 3.06Å; N69-Q71 PolarHBondContact O-N 2.86Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.23Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 3.32Å; Q71-E75 PolarHBondContact O-N 2.84Å; Q71-E75 VanDerWaalsContact O-N 3.12Å
72T96.8Very high97.1Very high62 Ų6252.7 Ų52.738%0.3825%0.25SC..Hα-helixtrans-57.7-44.1177.9-59.30000111.9T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.04Å; N69-T72 PolarHBondContact O-N 2.8Å; T72-R74 PolarHBondContact O-N 2.69Å; T72-E75 PolarHBondContact O-N 3.04Å; T72-N76 VanDerWaalsContact O-CG 3.3Å; T72-N76 PolarHBondContact O-N 2.85Å; T72-N76 PolarHBondContact O-OD1 3.22Å
73Y97.2Very high97.1Very high11 Ų1154.2 Ų54.24%0.04325%0.254CS..Hα-helixtrans-73.3-29.7-177.4-80.8-119.6000112.3Y8 A10 F21 N69 Q71 E75 N76 L77 W94 T96Y8-Y73 HydrophobicContact CD2-CE2 4.07Å; Y8-Y73 AromaticContact CD2-CZ 3.73Å; Y8-Y73 VanDerWaalsContact CD2-OH 3.28Å; Y8-Y73 WeakPolarHBondContact CD2-OH 3.39Å; A10-Y73 HydrophobicContact CB-CD1 3.91Å; A10-Y73 HydrophobicContact CB-CG 4.24Å; F21-Y73 HydrophobicContact CD2-CD1 4.14Å; F21-Y73 HydrophobicContact CD2-CD2 4.45Å; F21-Y73 AromaticContact CD2-CG 3.94Å; F21-Y73 HydrophobicContact CD2-CG 3.94Å; F21-Y73 AromaticContact CE2-CD1 3.82Å; F21-Y73 HydrophobicContact CE2-CD1 3.82Å; F21-Y73 AromaticContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CE1 4.14Å; F21-Y73 HydrophobicContact CE2-CE2 4.15Å; F21-Y73 AromaticContact CE2-CG 3.68Å; F21-Y73 HydrophobicContact CE2-CG 3.68Å; N69-Y73 HydrophobicContact CB-CD2 4.29Å; N69-Y73 HydrophobicContact CB-CE2 4.33Å; N69-Y73 WeakPolarHBondContact O-CB 3.47Å; N69-Y73 WeakPolarHBondContact O-CD2 3.48Å; N69-Y73 PolarHBondContact O-N 3.06Å; Q71-Y73 VanDerWaalsContact C-N 3.32Å; Q71-Y73 PolarHBondContact O-N 3.23Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; Y73-N76 PolarHBondContact O-N 2.97Å; Y73-L77 WeakPolarHBondContact O-CG 3.5Å; Y73-L77 PolarHBondContact O-N 2.88Å; Y73-W94 AromaticContact CD1-CD1 3.42Å; Y73-W94 VanDerWaalsContact CD1-CD1 3.42Å; Y73-W94 HydrophobicContact CD1-CG 4.38Å; Y73-W94 AromaticContact CE1-CD1 3.49Å; Y73-W94 VanDerWaalsContact CE1-CD1 3.49Å; Y73-W94 AromaticContact CE1-NE1 3.87Å; Y73-T96 WeakPolarHBondContact OH-CB 3.23Å; Y73-T96 PolarHBondContact OH-OG1 2.88Å
74R96.9Very high97.1Very high46 Ų4656.5 Ų56.517%0.17426%0.262CS..Hα-helixtrans-59.6-46.2167.6-179.9-173.271.8-164.3-11.4111E18 P19 T70 Q71 T72 L77 R78E18-R74 IonicContact OE1-NH1 2.74Å; E18-R74 PolarHBondContact OE1-NH1 3.25Å; E18-R74 WeakPolarHBondContact OE2-CD 3.13Å; E18-R74 IonicContact OE2-NH1 2.68Å; P19-R74 HydrophobicContact CG-CB 4.37Å; P19-R74 HydrophobicContact CG-CG 4.04Å; T70-R74 PolarHBondContact O-N 3.43Å; Q71-R74 WeakPolarHBondContact O-CB 3.47Å; Q71-R74 PolarHBondContact O-N 3.32Å; T72-R74 PolarHBondContact O-N 2.69Å; R74-L77 PolarHBondContact O-N 3Å; R74-R78 PolarHBondContact O-N 2.79Å
75E96.7Very high97Very high66 Ų6658.2 Ų58.231%0.30828%0.275SS..Hα-helixtrans-67.5-36.9177.7-59.8-46.2139.900112.1Q71 T72 Y73 L77 R78 I79Q71-E75 PolarHBondContact O-N 2.84Å; Q71-E75 VanDerWaalsContact O-N 3.12Å; T72-E75 PolarHBondContact O-N 3.04Å; Y73-E75 VanDerWaalsContact C-N 3.34Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.81Å; E75-R78 VanDerWaalsContact CD-NH1 3.35Å; E75-R78 PolarHBondContact O-N 2.75Å; E75-R78 VanDerWaalsContact O-N 3.15Å; E75-R78 IonicContact OE1-CZ 2.82Å; E75-R78 IonicContact OE1-NH1 3.28Å; E75-R78 PolarHBondContact OE1-NH1 3.09Å; E75-R78 WeakPolarHBondContact OE2-CD 3.44Å; E75-R78 IonicContact OE2-NH1 2.62Å; E75-R78 PolarHBondContact OE2-NH1 3.45Å; E75-R78 VanDerWaalsContact OE2-NH1 3.14Å; E75-I79 WeakPolarHBondContact O-CG1 3.46Å; E75-I79 PolarHBondContact O-N 3.2Å
76N96.8Very high97Very high36 Ų3658.2 Ų58.219%0.19327%0.273CS..Hα-helixtrans-59.2-44.3174.2-69-13.4000111.8T72 Y73 R78 I79 A80 W94T72-N76 VanDerWaalsContact O-CG 3.3Å; T72-N76 PolarHBondContact O-N 2.85Å; T72-N76 PolarHBondContact O-OD1 3.22Å; Y73-N76 PolarHBondContact O-N 2.97Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 2.97Å; N76-I79 PolarHBondContact O-N 3.44Å; N76-A80 WeakPolarHBondContact O-CB 3.43Å; N76-A80 PolarHBondContact O-N 3.23Å; N76-W94 HydrophobicContact CB-CD2 3.93Å; N76-W94 HydrophobicContact CB-CE3 4.31Å; N76-W94 HydrophobicContact CB-CG 4.29Å; N76-W94 HydrophobicContact CB-CZ2 4.27Å
77L97.6Very high96.8Very high10 Ų1061.9 Ų61.95%0.05230%0.299CS..Hα-helixtrans-57.8-44.4174.1-77.9166.9000111.7A10 P19 Y73 R74 E75 A80 L81 H92 W94 Y117A10-L77 HydrophobicContact CB-CD1 3.85Å; A10-L77 HydrophobicContact CB-CG 4.49Å; P19-L77 HydrophobicContact CB-CD1 3.71Å; P19-L77 HydrophobicContact CG-CD1 3.83Å; Y73-L77 WeakPolarHBondContact O-CG 3.5Å; Y73-L77 PolarHBondContact O-N 2.88Å; R74-L77 PolarHBondContact O-N 3Å; E75-L77 VanDerWaalsContact C-N 3.34Å; E75-L77 PolarHBondContact O-N 2.81Å; L77-A80 PolarHBondContact O-N 3.26Å; L77-L81 WeakPolarHBondContact O-CB 3.22Å; L77-L81 PolarHBondContact O-N 3.15Å; L77-H92 HydrophobicContact CD2-CB 4.16Å; L77-W94 HydrophobicContact CD2-CB 3.73Å; L77-W94 HydrophobicContact CG-CB 3.98Å; L77-Y117 HydrophobicContact CD2-CE2 4.17Å
78R96Very high96.4Very high106 Ų10665.3 Ų65.340%0.432%0.317SS..Hα-helixtrans-65.6-38.5177.5-69.3173.6178.4165-1.2112.7R74 E75 N76 R82R74-R78 PolarHBondContact O-N 2.79Å; E75-R78 VanDerWaalsContact CD-NH1 3.35Å; E75-R78 PolarHBondContact O-N 2.75Å; E75-R78 VanDerWaalsContact O-N 3.15Å; E75-R78 IonicContact OE1-CZ 2.82Å; E75-R78 IonicContact OE1-NH1 3.28Å; E75-R78 PolarHBondContact OE1-NH1 3.09Å; E75-R78 WeakPolarHBondContact OE2-CD 3.44Å; E75-R78 IonicContact OE2-NH1 2.62Å; E75-R78 PolarHBondContact OE2-NH1 3.45Å; E75-R78 VanDerWaalsContact OE2-NH1 3.14Å; N76-R78 VanDerWaalsContact C-N 3.33Å; N76-R78 PolarHBondContact O-N 2.97Å; R78-R82 WeakPolarHBondContact O-CG 3.39Å; R78-R82 PolarHBondContact O-N 2.72Å
79I96.6Very high96.1Very high52 Ų5265.6 Ų65.627%0.26733%0.326SS..Hα-helixtrans-66.8-48.2177.1-71.3165.5000110.2E75 N76 L81 R82 Y83E75-I79 WeakPolarHBondContact O-CG1 3.46Å; E75-I79 PolarHBondContact O-N 3.2Å; N76-I79 PolarHBondContact O-N 3.44Å; I79-L81 PolarHBondContact O-N 2.94Å; I79-R82 PolarHBondContact O-N 3.06Å; I79-Y83 HydrophobicContact CG2-CD1 4.33Å; I79-Y83 HydrophobicContact CG2-CD2 3.94Å; I79-Y83 HydrophobicContact CG2-CE1 3.93Å; I79-Y83 HydrophobicContact CG2-CE2 3.51Å; I79-Y83 HydrophobicContact CG2-CG 4.33Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.5Å; I79-Y83 PolarHBondContact O-N 3.35Å
80A96.8Very high95.9Very high0 Ų065.2 Ų65.20%033%0.331CS..Hα-helixtrans-58.3-48.5178.300000110.7N76 L77 R82 Y83 Y84 W94 Y117N76-A80 WeakPolarHBondContact O-CB 3.43Å; N76-A80 PolarHBondContact O-N 3.23Å; L77-A80 PolarHBondContact O-N 3.26Å; A80-R82 PolarHBondContact O-N 3.45Å; A80-R82 VanDerWaalsContact O-N 3.17Å; A80-Y83 PolarHBondContact O-N 2.91Å; A80-Y84 HydrophobicContact CB-CD2 4.44Å; A80-Y84 WeakPolarHBondContact O-CD2 3.2Å; A80-Y84 PolarHBondContact O-N 3.1Å; A80-W94 HydrophobicContact CB-CE3 4.1Å; A80-W94 HydrophobicContact CB-CZ3 3.95Å; A80-Y117 HydrophobicContact CB-CD1 4.24Å; A80-Y117 HydrophobicContact CB-CD2 3.9Å; A80-Y117 HydrophobicContact CB-CE1 3.93Å; A80-Y117 HydrophobicContact CB-CE2 3.58Å; A80-Y117 HydrophobicContact CB-CG 4.21Å
81L96.7Very high95.8Very high23 Ų2368.2 Ų68.212%0.1235%0.353CS..Hα-helixtrans-50.9-44.7176.6-167.581.9000112.1L77 I79 N85 Q86 E88 H92L77-L81 WeakPolarHBondContact O-CB 3.22Å; L77-L81 PolarHBondContact O-N 3.15Å; I79-L81 PolarHBondContact O-N 2.94Å; L81-N85 PolarHBondContact O-N 3.07Å; L81-N85 VanDerWaalsContact O-N 3.12Å; L81-Q86 HydrophobicContact CD1-CB 3.49Å; L81-Q86 VanDerWaalsContact CD1-CB 3.49Å; L81-Q86 HydrophobicContact CG-CB 4.12Å; L81-Q86 WeakPolarHBondContact CG-O 3.29Å; L81-Q86 PolarHBondContact O-N 3.18Å; L81-E88 HydrophobicContact CD2-CB 4.41Å; L81-E88 HydrophobicContact CD2-CG 3.63Å; L81-H92 VanDerWaalsContact CD1-CD2 3.45Å; L81-H92 WeakPolarHBondContact CD1-CD2 3.21Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.23Å
82R96.7Very high95.8Very high157 Ų15764.7 Ų64.759%0.59234%0.336SS*.Hα-helixtrans-68.8-44.1177.1-71.3-170.5-61.5-1150.7112.9R78 I79 A80 Y84 N85R78-R82 WeakPolarHBondContact O-CG 3.39Å; R78-R82 PolarHBondContact O-N 2.72Å; I79-R82 PolarHBondContact O-N 3.06Å; A80-R82 PolarHBondContact O-N 3.45Å; A80-R82 VanDerWaalsContact O-N 3.17Å; R82-Y84 PolarHBondContact O-N 2.98Å; R82-N85 PolarHBondContact O-N 3.28Å
83Y97.4Very high95.9Very high52 Ų5263.4 Ų63.420%0.20433%0.329CS..Hα-helixtrans-62.3-35.2179.9-71.6-6.7000112.4I79 A80 Y122 I141 K145I79-Y83 HydrophobicContact CG2-CD1 4.33Å; I79-Y83 HydrophobicContact CG2-CD2 3.94Å; I79-Y83 HydrophobicContact CG2-CE1 3.93Å; I79-Y83 HydrophobicContact CG2-CE2 3.51Å; I79-Y83 HydrophobicContact CG2-CG 4.33Å; I79-Y83 VanDerWaalsContact CG2-CZ 3.5Å; I79-Y83 PolarHBondContact O-N 3.35Å; A80-Y83 PolarHBondContact O-N 2.91Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.36Å; Y83-I141 HydrophobicContact CD1-CD1 4.23Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.37Å; Y83-I141 HydrophobicContact CE1-CG2 4.08Å; Y83-I141 HydrophobicContact CE2-CB 4.03Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.27Å; Y83-K145 PolarHBondContact OH-NZ 2.86Å
84Y97.3Very high96Very high63 Ų6363.3 Ų63.325%0.24733%0.328CS..THydrogen-bonded Turntrans-911.8178.3-68.6-74.6000114A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.44Å; A80-Y84 WeakPolarHBondContact O-CD2 3.2Å; A80-Y84 PolarHBondContact O-N 3.1Å; R82-Y84 PolarHBondContact O-N 2.98Å; Y84-Q86 PolarHBondContact O-N 3.04Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.29Å; Y84-Y122 HydrophobicContact CE2-CD2 4.23Å; Y84-Y122 AromaticContact CE2-CE2 3.86Å; Y84-Y122 HydrophobicContact CE2-CE2 3.86Å; Y84-Y122 AromaticContact CZ-CE2 3.98Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.34Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.28Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 PolarHBondContact OH-OD1 3.26Å; Y84-D136 PolarHBondContact OH-OD2 2.84Å; Y84-A138 HydrophobicContact CD1-CB 4.09Å; Y84-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CE1-CB 3.55Å; Y84-A138 HydrophobicContact CE2-CB 3.98Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å
85N96.6Very high96Very high149 Ų14964.7 Ų64.780%0.79734%0.337SS*.THydrogen-bonded Turntrans51.640.8-176.2-57.6-63.4000113.2L81 R82L81-N85 PolarHBondContact O-N 3.07Å; L81-N85 VanDerWaalsContact O-N 3.12Å; R82-N85 PolarHBondContact O-N 3.28Å
86Q96.2Very high96.1Very high66 Ų6661.8 Ų61.831%0.30832%0.323SS..  trans-90.9158.5-177.8-73.3169.4-35.600111.9L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD1-CB 3.49Å; L81-Q86 VanDerWaalsContact CD1-CB 3.49Å; L81-Q86 HydrophobicContact CG-CB 4.12Å; L81-Q86 WeakPolarHBondContact CG-O 3.29Å; L81-Q86 PolarHBondContact O-N 3.18Å; Y84-Q86 PolarHBondContact O-N 3.04Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; Q86-Y117 PolarHBondContact OE1-OH 2.88Å
87S93.2Very high96.1Very high80 Ų8061.5 Ų61.556%0.55932%0.321SS*.  trans-82.9141.7179.8173.10000112A89 G90S87-A89 PolarHBondContact O-N 3.14Å; S87-A89 VanDerWaalsContact O-N 3.11Å; S87-A89 PolarHBondContact OG-N 3.01Å; S87-G90 PolarHBondContact O-N 3.26Å
88E89.9Confident95.9Very high166 Ų16662.8 Ų62.878%0.77633%0.325SS*.THydrogen-bonded Turntrans-62.9-15.6173.7-65.3-173.6169.700113.7P14 L81 G90P14-E88 WeakPolarHBondContact CB-O 3.37Å; P14-E88 WeakPolarHBondContact CG-O 3.49Å; L81-E88 HydrophobicContact CD2-CB 4.41Å; L81-E88 HydrophobicContact CD2-CG 3.63Å; E88-G90 PolarHBondContact O-N 2.79Å
89A91.6Very high95.8Very high81 Ų8157.7 Ų57.767%0.66931%0.306SS*.THydrogen-bonded Turntrans-74.6-16.1174.200000113P14 S87P14-A89 WeakPolarHBondContact CG-O 3.17Å; S87-A89 PolarHBondContact O-N 3.14Å; S87-A89 VanDerWaalsContact O-N 3.11Å; S87-A89 PolarHBondContact OG-N 3.01Å
90G92.1Very high95.6Very high26 Ų2655.3 Ų55.327%0.26829%0.294SS..SBendtrans-77.8142179.500000112.8P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.38Å; S87-G90 PolarHBondContact O-N 3.26Å; E88-G90 PolarHBondContact O-N 2.79Å; G90-H92 PolarHBondContact O-CD2 3.45Å
91S95.4Very high95.4Very high89 Ų8956.7 Ų56.762%0.62230%0.302SS*.  trans-89.8114.7171.5-178.20000109.5S12S12-S91 PolarHBondContact O-OG 2.88Å
92H97.9Very high95.2Very high17 Ų1756.1 Ų56.18%0.07930%0.299CS..  trans-116.4150.6-178.4-59.5-75000112.8S12 L77 L81 Q86 G90 Y117 D118S12-H92 PolarHBondContact N-O 3.04Å; S12-H92 WeakPolarHBondContact OG-CA 3.28Å; S12-H92 PolarHBondContact OG-N 2.86Å; S12-H92 PolarHBondContact OG-O 2.86Å; L77-H92 HydrophobicContact CD2-CB 4.16Å; L81-H92 VanDerWaalsContact CD1-CD2 3.45Å; L81-H92 WeakPolarHBondContact CD1-CD2 3.21Å; L81-H92 WeakPolarHBondContact CD1-NE2 3.23Å; Q86-H92 PolarHBondContact OE1-CE1 2.85Å; G90-H92 PolarHBondContact O-CD2 3.45Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.48Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.87Å; H92-Y117 PolarHBondContact ND1-OH 3.3Å; H92-D118 WeakPolarHBondContact CA-OD1 3.48Å; H92-D118 WeakPolarHBondContact CB-OD1 3.49Å; H92-D118 IonicContact CE1-OD2 3.78Å; H92-D118 IonicContact CG-OD1 3.08Å; H92-D118 IonicContact CG-OD2 3.14Å; H92-D118 IonicContact ND1-OD1 2.78Å; H92-D118 IonicContact ND1-OD2 2.93Å; H92-D118 PolarHBondContact ND1-OD2 3Å
93T98.4Very high95Very high36 Ų3649 Ų4922%0.22128%0.275CS..EExtended strand (participates in β ladder)trans-124.3130.4179.2-52.10000110.8T9 A10 M11 Q95 Y117 D118T9-T93 HydrophobicContact CG2-CG2 3.8Å; A10-T93 CarbonylContact O-C 3.55Å; A10-T93 WeakPolarHBondContact O-CA 3.47Å; M11-T93 HydrophobicContact CG-CG2 3.94Å; T93-Q95 HydrophobicContact CG2-CG 3.8Å; T93-Y117 WeakPolarHBondContact O-CA 3.27Å; T93-Y117 VanDerWaalsContact O-CD2 3.29Å; T93-Y117 WeakPolarHBondContact O-CD2 3.05Å; T93-D118 PolarHBondContact N-OD1 3.24Å; T93-D118 PolarHBondContact O-N 3.25Å
94W98.6Very high94.6Very high9 Ų952.3 Ų52.33%0.03430%0.303CS..EExtended strand (participates in β ladder)trans-111.7128.3170.2-176.9-79000109.2T9 A10 Y73 N76 L77 A80 Y115 Y117 Y122T9-W94 WeakPolarHBondContact CA-O 3.46Å; A10-W94 HydrophobicContact CB-CB 4.47Å; A10-W94 PolarHBondContact N-O 2.79Å; A10-W94 PolarHBondContact O-N 2.86Å; Y73-W94 AromaticContact CD1-CD1 3.42Å; Y73-W94 VanDerWaalsContact CD1-CD1 3.42Å; Y73-W94 HydrophobicContact CD1-CG 4.38Å; Y73-W94 AromaticContact CE1-CD1 3.49Å; Y73-W94 VanDerWaalsContact CE1-CD1 3.49Å; Y73-W94 AromaticContact CE1-NE1 3.87Å; N76-W94 HydrophobicContact CB-CD2 3.93Å; N76-W94 HydrophobicContact CB-CE3 4.31Å; N76-W94 HydrophobicContact CB-CG 4.29Å; N76-W94 HydrophobicContact CB-CZ2 4.27Å; L77-W94 HydrophobicContact CD2-CB 3.73Å; L77-W94 HydrophobicContact CG-CB 3.98Å; A80-W94 HydrophobicContact CB-CE3 4.1Å; A80-W94 HydrophobicContact CB-CZ3 3.95Å; W94-Y115 AromaticContact CE2-CD1 3.94Å; W94-Y115 AromaticContact CZ2-CD1 3.64Å; W94-Y115 HydrophobicContact CZ2-CD1 3.64Å; W94-Y115 HydrophobicContact CZ2-CE1 4.5Å; W94-Y115 HydrophobicContact CZ2-CG 4.23Å; W94-Y115 AromaticContact NE1-CD1 3.69Å; W94-Y117 AromaticContact CE3-CD2 3.82Å; W94-Y117 HydrophobicContact CE3-CD2 3.82Å; W94-Y117 HydrophobicContact CE3-CG 4.35Å; W94-Y117 HydrophobicContact CZ3-CD2 4.47Å; W94-Y122 AromaticContact CH2-CD1 3.54Å; W94-Y122 HydrophobicContact CH2-CD1 3.54Å; W94-Y122 AromaticContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CG 4.23Å; W94-Y122 HydrophobicContact CZ2-CD1 4.37Å; W94-Y122 HydrophobicContact CZ3-CD1 4.1Å; W94-Y122 HydrophobicContact CZ3-CE1 4.14Å; W94-Y122 HydrophobicContact CZ3-CG 4.37Å
95Q98.5Very high94.1Very high75 Ų7554.1 Ų54.135%0.3532%0.317SS..EExtended strand (participates in β ladder)trans-126.7146.4-178.6-59.5-178.3-78.700110.7Y8 T9 T93 Y115 A116Y8-Q95 CarbonylContact O-C 3.57Å; Y8-Q95 VanDerWaalsContact O-CA 3.29Å; Y8-Q95 WeakPolarHBondContact O-CA 3.23Å; T9-Q95 HydrophobicContact CG2-CG 4.08Å; T9-Q95 PolarHBondContact OG1-NE2 3.35Å; T93-Q95 HydrophobicContact CG2-CG 3.8Å; Q95-Y115 CarbonylContact O-C 3.53Å; Q95-Y115 WeakPolarHBondContact O-CA 3.28Å; Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.37Å; Q95-A116 PolarHBondContact O-N 2.95Å
96T97.9Very high93.6Very high5 Ų547.9 Ų47.93%0.03129%0.287CS..EExtended strand (participates in β ladder)trans-135135.3171.3-610000109.2F7 Y8 Y73 Y98 Q114 Y115F7-T96 WeakPolarHBondContact CA-O 3.13Å; Y8-T96 PolarHBondContact N-O 3.13Å; Y8-T96 PolarHBondContact O-N 2.91Å; Y73-T96 WeakPolarHBondContact OH-CB 3.23Å; Y73-T96 PolarHBondContact OH-OG1 2.88Å; T96-Y98 HydrophobicContact CG2-CD1 4.45Å; T96-Q114 CarbonylContact C-O 3.46Å; T96-Q114 VanDerWaalsContact CA-O 3.23Å; T96-Q114 WeakPolarHBondContact CA-O 3.19Å; T96-Y115 HydrophobicContact CG2-CD1 3.96Å; T96-Y115 HydrophobicContact CG2-CE1 3.65Å; T96-Y115 HydrophobicContact CG2-CE2 4.43Å; T96-Y115 HydrophobicContact CG2-CG 4.47Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.43Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.37Å
97M96.9Very high93.2Very high30 Ų3053.2 Ų53.215%0.14830%0.304CS..EExtended strand (participates in β ladder)trans-115.7123.4163.8-175-79.2-67.500107.8Y6 F7 H112 N113 Q114Y6-M97 WeakPolarHBondContact O-CA 3.32Å; F7-M97 HydrophobicContact CD1-CB 3.89Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 3.94Å; F7-M97 HydrophobicContact CE1-CG 3.28Å; F7-M97 HydrophobicContact CG-CG 4.44Å; F7-M97 HydrophobicContact CZ-CG 3.81Å; M97-H112 HydrophobicContact CE-CB 3.93Å; M97-H112 HydrophobicContact SD-CB 4.04Å; M97-N113 CarbonylContact O-C 3.59Å; M97-N113 WeakPolarHBondContact O-CA 3.06Å; M97-Q114 HydrophobicContact CE-CG 4.23Å; M97-Q114 VanDerWaalsContact CE-OE1 3.24Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 2.88Å
98Y93.1Very high93Very high36 Ų3651.6 Ų51.614%0.14129%0.289CS..EExtended strand (participates in β ladder)trans-134.3153.9168.277.5-85.6000110.1Y6 Y8 T96 H112 Y158Y6-Y98 HydrophobicContact CD2-CD2 4.36Å; Y6-Y98 HydrophobicContact CD2-CE1 4.26Å; Y6-Y98 AromaticContact CD2-CE2 3.55Å; Y6-Y98 HydrophobicContact CD2-CE2 3.55Å; Y6-Y98 AromaticContact CD2-CZ 3.5Å; Y6-Y98 VanDerWaalsContact CD2-CZ 3.5Å; Y6-Y98 WeakPolarHBondContact CD2-OH 3.35Å; Y6-Y98 HydrophobicContact CE2-CE2 4.22Å; Y6-Y98 HydrophobicContact CG-CE1 4.01Å; Y6-Y98 HydrophobicContact CG-CE2 4.15Å; Y6-Y98 AromaticContact CG-CZ 3.63Å; Y6-Y98 PolarHBondContact N-O 2.84Å; Y6-Y98 PolarHBondContact O-N 3.22Å; Y8-Y98 HydrophobicContact CD2-CE1 4.27Å; Y8-Y98 HydrophobicContact CE1-CE1 4.07Å; Y8-Y98 HydrophobicContact CE2-CD1 4.43Å; Y8-Y98 AromaticContact CE2-CE1 3.54Å; Y8-Y98 HydrophobicContact CE2-CE1 3.54Å; Y8-Y98 AromaticContact CZ-CE1 3.43Å; Y8-Y98 VanDerWaalsContact CZ-CE1 3.43Å; Y8-Y98 AromaticContact CZ-CZ 3.97Å; Y8-Y98 WeakPolarHBondContact OH-CE1 3.23Å; Y8-Y98 PolarHBondContact OH-OH 2.8Å; T96-Y98 HydrophobicContact CG2-CD1 4.45Å; Y98-H112 WeakPolarHBondContact CA-O 3.22Å; Y98-H112 WeakPolarHBondContact CB-O 3.48Å; Y98-Y158 HydrophobicContact CE2-CE1 4.27Å
99G93.8Very high93Very high0 Ų049.9 Ų49.90%028%0.284CS..EExtended strand (participates in β ladder)trans171.2-172.4-173.900000111.9M4 H112M4-G99 CarbonylContact O-C 3.47Å; M4-G99 WeakPolarHBondContact O-CA 3.04Å; G99-H112 PolarHBondContact N-O 2.8Å; G99-H112 PolarHBondContact O-N 2.83Å
100Y93.4Very high93Very high1 Ų150.4 Ų50.40%0.00427%0.269CS..EExtended strand (participates in β ladder)trans-158.5153-179.350.9-84.7000111.1S3 M4 V102 L108 R110 L159 C163 L167S3-Y100 VanDerWaalsContact CA-O 3.3Å; S3-Y100 WeakPolarHBondContact CA-O 3.19Å; M4-Y100 HydrophobicContact CB-CE1 3.87Å; M4-Y100 HydrophobicContact CB-CE2 4.01Å; M4-Y100 HydrophobicContact CE-CE1 3.95Å; M4-Y100 WeakPolarHBondContact CE-OH 3.23Å; M4-Y100 PolarHBondContact N-O 2.64Å; M4-Y100 PolarHBondContact O-N 3.25Å; M4-Y100 PolarHBondContact SD-OH 3.29Å; M4-Y100 VanDerWaalsContact SD-OH 3.38Å; Y100-V102 HydrophobicContact CD2-CG2 3.85Å; Y100-V102 HydrophobicContact CE2-CG2 4.15Å; Y100-L108 HydrophobicContact CD2-CD1 4.49Å; Y100-L108 HydrophobicContact CG-CD1 4.37Å; Y100-R110 CarbonylContact C-O 3.45Å; Y100-R110 WeakPolarHBondContact CA-O 2.93Å; Y100-R110 WeakPolarHBondContact CB-O 3.03Å; Y100-L159 HydrophobicContact CD1-CD2 4.03Å; Y100-L159 HydrophobicContact CG-CD2 4.44Å; Y100-C163 HydrophobicContact CD1-CB 3.52Å; Y100-C163 WeakPolarHBondContact CD1-SG 3.46Å; Y100-C163 HydrophobicContact CD2-CB 4Å; Y100-C163 HydrophobicContact CE1-CB 3.25Å; Y100-C163 WeakPolarHBondContact CE1-SG 3.22Å; Y100-C163 HydrophobicContact CE2-CB 3.73Å; Y100-C163 WeakPolarHBondContact CE2-O 3.4Å; Y100-C163 HydrophobicContact CG-CB 3.9Å; Y100-C163 VanDerWaalsContact CZ-O 3.26Å; Y100-C163 PolarHBondContact OH-O 2.85Å; Y100-L167 HydrophobicContact CD2-CD2 4.47Å; Y100-L167 HydrophobicContact CE2-CB 3.79Å; Y100-L167 HydrophobicContact CE2-CD2 3.88Å; Y100-L167 HydrophobicContact CE2-CG 4.46Å
101D93Very high93.1Very high30 Ų3049.4 Ų49.416%0.1626%0.259CS..EExtended strand (participates in β ladder)trans-107.7140.5174.2-57-55.6000109.1S3 R5 L109 R110 H112S3-D101 WeakPolarHBondContact CB-OD1 3.45Å; R5-D101 IonicContact CZ-OD1 2.97Å; R5-D101 IonicContact NH2-OD1 3.96Å; R5-D101 PolarHBondContact NH2-OD1 2.83Å; R5-D101 IonicContact NH2-OD2 3.09Å; D101-L109 HydrophobicContact CB-CB 4.29Å; D101-L109 HydrophobicContact CB-CD2 4.37Å; D101-L109 WeakPolarHBondContact O-CB 3.12Å; D101-L109 PolarHBondContact O-N 2.85Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 2.8Å; D101-R110 PolarHBondContact O-N 2.83Å; D101-H112 IonicContact OD2-CD2 3.42Å; D101-H112 IonicContact OD2-CE1 2.66Å; D101-H112 IonicContact OD2-NE2 2.72Å; D101-H112 PolarHBondContact OD2-NE2 2.9Å
102V91.8Very high93Very high10 Ų1046.3 Ų46.36%0.06124%0.235CC..EExtended strand (participates in β ladder)trans-122.6130.6180177.30000109.5S1 H2 Y100 G106 R107 V164 L167S1-V102 CarbonylContact C-O 3.57Å; S1-V102 VanDerWaalsContact CA-O 3.23Å; S1-V102 WeakPolarHBondContact CA-O 3.38Å; S1-V102 WeakPolarHBondContact CB-O 3.3Å; H2-V102 PolarHBondContact N-O 3.19Å; H2-V102 PolarHBondContact O-N 3.18Å; Y100-V102 HydrophobicContact CD2-CG2 3.85Å; Y100-V102 HydrophobicContact CE2-CG2 4.15Å; V102-G106 VanDerWaalsContact CG1-CA 3.46Å; V102-R107 CarbonylContact C-O 3.58Å; V102-R107 VanDerWaalsContact CA-O 3.29Å; V102-R107 WeakPolarHBondContact CA-O 3.41Å; V102-R107 WeakPolarHBondContact CG1-O 3.29Å; V102-V164 HydrophobicContact CG2-CG2 4.46Å; V102-L167 HydrophobicContact CB-CD2 3.87Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å
103G91.6Very high92.8Very high9 Ų945.8 Ų45.89%0.09323%0.232CC..  trans-68171.1178.800000113.1D105 G106 R107G103-D105 PolarHBondContact O-N 3.15Å; G103-G106 PolarHBondContact O-N 3.19Å; G103-R107 PolarHBondContact N-O 3.34Å
104P89Confident92.8Very high121 Ų12148.1 Ų48.179%0.78624%0.241SC*.THydrogen-bonded Turntrans-60-24175.8-21.533.7000113.8S1 G106S1-P104 WeakPolarHBondContact OG-CD 3.33Å; P104-G106 PolarHBondContact O-N 2.75Å
105D88.1Confident92.8Very high101 Ų10149.4 Ų49.454%0.5425%0.246SC..THydrogen-bonded Turntrans-80.41.9175.667.1-14.9000113.4G103 R107G103-D105 PolarHBondContact O-N 3.15Å; D105-R107 VanDerWaalsContact C-N 3.28Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 VanDerWaalsContact OD1-N 3.11Å; D105-R107 VanDerWaalsContact OD2-CD 3.27Å; D105-R107 WeakPolarHBondContact OD2-CD 3.15Å; D105-R107 WeakPolarHBondContact OD2-CG 3.49Å; D105-R107 IonicContact OD2-NE 3.09Å
106G84.6Confident92.8Very high17 Ų1746.6 Ų46.618%0.17524%0.236CC..SBendtrans74.115.7179.900000113.8V102 G103 P104 V164 R168V102-G106 VanDerWaalsContact CG1-CA 3.46Å; G103-G106 PolarHBondContact O-N 3.19Å; P104-G106 PolarHBondContact O-N 2.75Å; G106-V164 VanDerWaalsContact O-CG1 3.25Å; G106-V164 WeakPolarHBondContact O-CG1 3.49Å; G106-R168 PolarHBondContact O-NH2 2.94Å
107R88.3Confident92.8Very high179 Ų17946.9 Ų46.968%0.67524%0.236SC*.SBendtrans-99.3152176.8-62.8-173.7176.7157.7-5.7112.1V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.58Å; V102-R107 VanDerWaalsContact CA-O 3.29Å; V102-R107 WeakPolarHBondContact CA-O 3.41Å; V102-R107 WeakPolarHBondContact CG1-O 3.29Å; G103-R107 PolarHBondContact N-O 3.34Å; D105-R107 VanDerWaalsContact C-N 3.28Å; D105-R107 PolarHBondContact O-N 2.86Å; D105-R107 PolarHBondContact OD1-N 2.88Å; D105-R107 VanDerWaalsContact OD1-N 3.11Å; D105-R107 VanDerWaalsContact OD2-CD 3.27Å; D105-R107 WeakPolarHBondContact OD2-CD 3.15Å; D105-R107 WeakPolarHBondContact OD2-CG 3.49Å; D105-R107 IonicContact OD2-NE 3.09Å; R107-L109 PolarHBondContact O-N 3.45Å
108L89.4Confident92.9Very high46 Ų4648.4 Ų48.424%0.24125%0.245CC..EExtended strand (participates in β ladder)trans-57.6122.2174.2179.569.4000109.6Y100 L129 L159 E160 V164Y100-L108 HydrophobicContact CD2-CD1 4.49Å; Y100-L108 HydrophobicContact CG-CD1 4.37Å; L108-L129 HydrophobicContact CD2-CD1 4.27Å; L108-L159 HydrophobicContact CD2-CB 4.34Å; L108-E160 HydrophobicContact CD2-CG 3.91Å; L108-V164 HydrophobicContact CB-CG2 4.32Å
109L90.9Very high93.1Very high129 Ų12949.6 Ų49.668%0.67527%0.268SS*.EExtended strand (participates in β ladder)trans-95.2-43.4174.5-175.874.6000110.6D101 R107D101-L109 HydrophobicContact CB-CB 4.29Å; D101-L109 HydrophobicContact CB-CD2 4.37Å; D101-L109 WeakPolarHBondContact O-CB 3.12Å; D101-L109 PolarHBondContact O-N 2.85Å; R107-L109 PolarHBondContact O-N 3.45Å
110R91.1Very high93.3Very high93 Ų9357.1 Ų57.135%0.35130%0.301SS..EExtended strand (participates in β ladder)trans-156.5137.5-175.9-174.2175.1-178.3118.41111.2Y100 D101 H112 E127Y100-R110 CarbonylContact C-O 3.45Å; Y100-R110 WeakPolarHBondContact CA-O 2.93Å; Y100-R110 WeakPolarHBondContact CB-O 3.03Å; D101-R110 HydrophobicContact CB-CB 4.34Å; D101-R110 PolarHBondContact N-O 2.8Å; D101-R110 PolarHBondContact O-N 2.83Å; R110-H112 WeakPolarHBondContact CD-CE1 3.45Å; R110-H112 PolarHBondContact NE-CE1 3.48Å; R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 2.93Å; R110-E127 IonicContact NH1-OE2 3.63Å; R110-E127 PolarHBondContact NH1-OE2 2.68Å; R110-E127 VanDerWaalsContact NH2-CD 3.31Å; R110-E127 IonicContact NH2-OE1 3.36Å; R110-E127 PolarHBondContact NH2-OE1 2.66Å
111G92.7Very high93.5Very high5 Ų563.5 Ų63.55%0.05234%0.335CS..EExtended strand (participates in β ladder)trans-102.3149.5167.900000111.6
112H93.2Very high93.8Very high24 Ų2462.1 Ų62.111%0.11133%0.327CS..EExtended strand (participates in β ladder)trans-131.4134.8178.6-55.4-90.9000109.7M97 Y98 G99 D101 R110M97-H112 HydrophobicContact CE-CB 3.93Å; M97-H112 HydrophobicContact SD-CB 4.04Å; Y98-H112 WeakPolarHBondContact CA-O 3.22Å; Y98-H112 WeakPolarHBondContact CB-O 3.48Å; G99-H112 PolarHBondContact N-O 2.8Å; G99-H112 PolarHBondContact O-N 2.83Å; D101-H112 IonicContact OD2-CD2 3.42Å; D101-H112 IonicContact OD2-CE1 2.66Å; D101-H112 IonicContact OD2-NE2 2.72Å; D101-H112 PolarHBondContact OD2-NE2 2.9Å; R110-H112 WeakPolarHBondContact CD-CE1 3.45Å; R110-H112 PolarHBondContact NE-CE1 3.48Å
113N95.5Very high94.1Very high6 Ų661.8 Ų61.83%0.03233%0.325CS..EExtended strand (participates in β ladder)trans-152.2108.8165.3-165.6-8000109.5M97 Y115 L125 L155M97-N113 CarbonylContact O-C 3.59Å; M97-N113 WeakPolarHBondContact O-CA 3.06Å; N113-Y115 PolarHBondContact ND2-OH 2.88Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.32Å; N113-Y115 PolarHBondContact OD1-OH 2.85Å; N113-L125 HydrophobicContact CB-CB 4Å; N113-L125 HydrophobicContact CB-CD2 4.19Å; N113-L125 WeakPolarHBondContact O-CB 3.43Å; N113-L125 PolarHBondContact O-N 3.14Å; N113-L155 VanDerWaalsContact ND2-CD1 3.27Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.47Å; N113-L155 VanDerWaalsContact ND2-CD2 3.35Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.43Å
114Q97.6Very high94.4Very high84 Ų8462.6 Ų62.639%0.39333%0.331SS..EExtended strand (participates in β ladder)trans-132.6138.7-170.1-63.2177.4-12.700109.8T96 M97 A124T96-Q114 CarbonylContact C-O 3.46Å; T96-Q114 VanDerWaalsContact CA-O 3.23Å; T96-Q114 WeakPolarHBondContact CA-O 3.19Å; M97-Q114 HydrophobicContact CE-CG 4.23Å; M97-Q114 VanDerWaalsContact CE-OE1 3.24Å; M97-Q114 PolarHBondContact N-O 3.3Å; M97-Q114 PolarHBondContact O-N 2.88Å; Q114-A124 HydrophobicContact CG-CB 3.99Å
115Y98.3Very high94.8Very high36 Ų3657.5 Ų57.514%0.14130%0.297CS..EExtended strand (participates in β ladder)trans-123.6139.8180-60.2-101.2000109.7W94 Q95 T96 N113 Y122 I123 W132 W146W94-Y115 AromaticContact CE2-CD1 3.94Å; W94-Y115 AromaticContact CZ2-CD1 3.64Å; W94-Y115 HydrophobicContact CZ2-CD1 3.64Å; W94-Y115 HydrophobicContact CZ2-CE1 4.5Å; W94-Y115 HydrophobicContact CZ2-CG 4.23Å; W94-Y115 AromaticContact NE1-CD1 3.69Å; Q95-Y115 CarbonylContact O-C 3.53Å; Q95-Y115 WeakPolarHBondContact O-CA 3.28Å; T96-Y115 HydrophobicContact CG2-CD1 3.96Å; T96-Y115 HydrophobicContact CG2-CE1 3.65Å; T96-Y115 HydrophobicContact CG2-CE2 4.43Å; T96-Y115 HydrophobicContact CG2-CG 4.47Å; T96-Y115 WeakPolarHBondContact OG1-CD1 3.43Å; T96-Y115 WeakPolarHBondContact OG1-CE1 3.37Å; N113-Y115 PolarHBondContact ND2-OH 2.88Å; N113-Y115 WeakPolarHBondContact OD1-CE2 3.32Å; N113-Y115 PolarHBondContact OD1-OH 2.85Å; Y115-Y122 WeakPolarHBondContact O-CB 3.36Å; Y115-Y122 PolarHBondContact O-N 2.9Å; Y115-I123 HydrophobicContact CD2-CG2 3.79Å; Y115-I123 HydrophobicContact CG-CG2 4.13Å; Y115-I123 PolarHBondContact N-O 3.32Å; Y115-I123 PolarHBondContact O-N 3.39Å; Y115-W132 HydrophobicContact CE2-CZ3 4.32Å; Y115-W146 HydrophobicContact CD1-CH2 4.35Å; Y115-W146 AromaticContact CD2-CH2 3.83Å; Y115-W146 HydrophobicContact CD2-CH2 3.83Å; Y115-W146 AromaticContact CD2-CZ3 3.99Å; Y115-W146 HydrophobicContact CD2-CZ3 3.99Å; Y115-W146 AromaticContact CE1-CH2 3.97Å; Y115-W146 HydrophobicContact CE1-CH2 3.97Å; Y115-W146 AromaticContact CE2-CH2 3.39Å; Y115-W146 HydrophobicContact CE2-CH2 3.39Å; Y115-W146 AromaticContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CG-CH2 4.3Å; Y115-W146 AromaticContact CZ-CH2 3.48Å; Y115-W146 VanDerWaalsContact CZ-CH2 3.48Å
116A98.6Very high95.2Very high17 Ų1754.8 Ų54.814%0.1428%0.283CS..EExtended strand (participates in β ladder)trans-131.2147.8176.300000110.7Q95 K120Q95-A116 HydrophobicContact CB-CB 4.32Å; Q95-A116 PolarHBondContact N-O 3.37Å; Q95-A116 PolarHBondContact O-N 2.95Å; A116-K120 CarbonylContact C-O 3.48Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.14Å
117Y98.5Very high95.6Very high11 Ų1160.5 Ų60.54%0.04331%0.305CS..EExtended strand (participates in β ladder)trans-129.8126.6177.1-175-120.4000109.7L77 A80 Y84 Q86 H92 T93 W94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.17Å; A80-Y117 HydrophobicContact CB-CD1 4.24Å; A80-Y117 HydrophobicContact CB-CD2 3.9Å; A80-Y117 HydrophobicContact CB-CE1 3.93Å; A80-Y117 HydrophobicContact CB-CE2 3.58Å; A80-Y117 HydrophobicContact CB-CG 4.21Å; Y84-Y117 AromaticContact CD2-CD1 3.72Å; Y84-Y117 HydrophobicContact CD2-CD1 3.72Å; Y84-Y117 AromaticContact CD2-CE1 3.49Å; Y84-Y117 HydrophobicContact CD2-CE1 3.49Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.49Å; Y84-Y117 AromaticContact CE2-CD1 3.5Å; Y84-Y117 HydrophobicContact CE2-CD1 3.5Å; Y84-Y117 AromaticContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CE1 3.81Å; Y84-Y117 HydrophobicContact CE2-CG 4.45Å; Y84-Y117 HydrophobicContact CG-CE1 4.29Å; Q86-Y117 PolarHBondContact OE1-OH 2.88Å; H92-Y117 HydrophobicContact CB-CE2 3.84Å; H92-Y117 WeakPolarHBondContact CB-OH 3.48Å; H92-Y117 VanDerWaalsContact CG-OH 3.23Å; H92-Y117 AromaticContact ND1-CZ 3.87Å; H92-Y117 PolarHBondContact ND1-OH 3.3Å; T93-Y117 WeakPolarHBondContact O-CA 3.27Å; T93-Y117 VanDerWaalsContact O-CD2 3.29Å; T93-Y117 WeakPolarHBondContact O-CD2 3.05Å; W94-Y117 AromaticContact CE3-CD2 3.82Å; W94-Y117 HydrophobicContact CE3-CD2 3.82Å; W94-Y117 HydrophobicContact CE3-CG 4.35Å; W94-Y117 HydrophobicContact CZ3-CD2 4.47Å; Y117-G119 PolarHBondContact O-N 3.43Å; Y117-K120 PolarHBondContact N-O 3.22Å; Y117-K120 PolarHBondContact O-N 3.22Å
118D97.9Very high95.8Very high62 Ų6256 Ų5633%0.33229%0.294SS..THydrogen-bonded Turntrans50.439.5-175.1-66.5-19.4000113.6H92 T93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.48Å; H92-D118 WeakPolarHBondContact CB-OD1 3.49Å; H92-D118 IonicContact CE1-OD2 3.78Å; H92-D118 IonicContact CG-OD1 3.08Å; H92-D118 IonicContact CG-OD2 3.14Å; H92-D118 IonicContact ND1-OD1 2.78Å; H92-D118 IonicContact ND1-OD2 2.93Å; H92-D118 PolarHBondContact ND1-OD2 3Å; T93-D118 PolarHBondContact N-OD1 3.24Å; T93-D118 PolarHBondContact O-N 3.25Å; D118-K120 VanDerWaalsContact C-N 3.26Å; D118-K120 PolarHBondContact O-N 3.45Å
119G96.9Very high95.9Very high60 Ų6054.5 Ų54.562%0.61929%0.286SS*.THydrogen-bonded Turntrans767.7178.100000115Y117Y117-G119 PolarHBondContact O-N 3.43Å
120K98.3Very high96Very high159 Ų15951.4 Ų51.469%0.69128%0.275SS*.EExtended strand (participates in β ladder)trans-111.1147.8175.3-62.2179.3-177.9176.90110.5A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.48Å; A116-K120 WeakPolarHBondContact CA-O 3.4Å; A116-K120 VanDerWaalsContact CB-O 3.23Å; A116-K120 WeakPolarHBondContact CB-O 3.14Å; Y117-K120 PolarHBondContact N-O 3.22Å; Y117-K120 PolarHBondContact O-N 3.22Å; D118-K120 VanDerWaalsContact C-N 3.26Å; D118-K120 PolarHBondContact O-N 3.45Å; K120-Y122 PolarHBondContact O-N 3.35Å
121D98.5Very high96.2Very high134 Ų13448.7 Ų48.772%0.71727%0.27SS*.EExtended strand (participates in β ladder)trans-55.1137.6173.3-65.5-20.4000110.3A135D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.38Å
122Y98.6Very high96.5Very high1 Ų148.8 Ų48.80%0.00427%0.269CS..EExtended strand (participates in β ladder)trans-115.3-65.1178.1-177.8-103000110.5Y83 Y84 W94 Y115 K120 A135 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.36Å; Y84-Y122 HydrophobicContact CE2-CD2 4.23Å; Y84-Y122 AromaticContact CE2-CE2 3.86Å; Y84-Y122 HydrophobicContact CE2-CE2 3.86Å; Y84-Y122 AromaticContact CZ-CE2 3.98Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.28Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.27Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.34Å; W94-Y122 AromaticContact CH2-CD1 3.54Å; W94-Y122 HydrophobicContact CH2-CD1 3.54Å; W94-Y122 AromaticContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CE1 3.55Å; W94-Y122 HydrophobicContact CH2-CG 4.23Å; W94-Y122 HydrophobicContact CZ2-CD1 4.37Å; W94-Y122 HydrophobicContact CZ3-CD1 4.1Å; W94-Y122 HydrophobicContact CZ3-CE1 4.14Å; W94-Y122 HydrophobicContact CZ3-CG 4.37Å; Y115-Y122 WeakPolarHBondContact O-CB 3.36Å; Y115-Y122 PolarHBondContact O-N 2.9Å; K120-Y122 PolarHBondContact O-N 3.35Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.01Å; Y122-A139 HydrophobicContact CD1-CB 4.39Å; Y122-A139 HydrophobicContact CD2-CB 3.9Å; Y122-A139 HydrophobicContact CE1-CB 4.26Å; Y122-A139 HydrophobicContact CE2-CB 3.79Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.5Å; Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.97Å
123I98.5Very high96.7Very high4 Ų451.4 Ų51.42%0.02129%0.287CS..EExtended strand (participates in β ladder)trans-149142.4176.6-162.4174.6000110.4Y115 W132 T133 T142 Q143 W146Y115-I123 HydrophobicContact CD2-CG2 3.79Å; Y115-I123 HydrophobicContact CG-CG2 4.13Å; Y115-I123 PolarHBondContact N-O 3.32Å; Y115-I123 PolarHBondContact O-N 3.39Å; I123-W132 HydrophobicContact CD1-CB 4.03Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CD1-CG 4.33Å; I123-W132 HydrophobicContact CG1-CB 4.19Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; I123-T133 WeakPolarHBondContact CA-O 2.98Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; I123-T142 HydrophobicContact CD1-CG2 4.21Å; I123-Q143 HydrophobicContact CD1-CB 3.82Å; I123-W146 HydrophobicContact CD1-CE3 4.16Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CE3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å
124A98.1Very high96.9Very high26 Ų2652.1 Ų52.122%0.21529%0.294CS..EExtended strand (participates in β ladder)trans-133.3140.4179.700000111.7Q114 W132 T133Q114-A124 HydrophobicContact CG-CB 3.99Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.5Å; A124-T133 PolarHBondContact N-O 3.12Å; A124-T133 PolarHBondContact O-N 3.13Å
125L97Very high96.9Very high13 Ų1351 Ų517%0.06830%0.299CS..EExtended strand (participates in β ladder)trans-72.3131.4169.5-176.368.1000109.1N113 L129 W132 A152 L155 L159N113-L125 HydrophobicContact CB-CB 4Å; N113-L125 HydrophobicContact CB-CD2 4.19Å; N113-L125 WeakPolarHBondContact O-CB 3.43Å; N113-L125 PolarHBondContact O-N 3.14Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; L125-W132 HydrophobicContact CB-CE3 4Å; L125-W132 HydrophobicContact CB-CH2 4.1Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.17Å; L125-W132 HydrophobicContact CD1-CE3 4.35Å; L125-W132 HydrophobicContact CD1-CH2 4.12Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.31Å; L125-A152 HydrophobicContact CD1-CB 3.92Å; L125-L155 HydrophobicContact CD2-CD1 4.47Å; L125-L159 HydrophobicContact CD2-CD1 4.38Å
126N96.5Very high96.9Very high45 Ų4552 Ų5224%0.24131%0.307CS..  trans-77.1163.7178.9-65.8-27.8000111.5D128 L129 S131 T133N126-D128 PolarHBondContact O-N 3.4Å; N126-D128 VanDerWaalsContact O-N 3.13Å; N126-L129 PolarHBondContact O-N 3.29Å; N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.28Å; N126-S131 PolarHBondContact N-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 2.97Å; N126-T133 PolarHBondContact ND2-OG1 2.96Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
127E92.3Very high96.8Very high137 Ų13756.4 Ų56.464%0.6433%0.332SS*.THydrogen-bonded Turntrans-60.9-23.5-177.7-63.8-175.9-17100113.7R110 L129R110-E127 VanDerWaalsContact CZ-CD 3.45Å; R110-E127 IonicContact CZ-OE1 2.79Å; R110-E127 IonicContact NH1-OE1 2.75Å; R110-E127 PolarHBondContact NH1-OE1 2.93Å; R110-E127 IonicContact NH1-OE2 3.63Å; R110-E127 PolarHBondContact NH1-OE2 2.68Å; R110-E127 VanDerWaalsContact NH2-CD 3.31Å; R110-E127 IonicContact NH2-OE1 3.36Å; R110-E127 PolarHBondContact NH2-OE1 2.66Å; E127-L129 PolarHBondContact O-N 3.26Å
128D92.9Very high96.8Very high83 Ų8356.4 Ų56.444%0.44433%0.334SS..THydrogen-bonded Turntrans-72-5.8175.968.515.2000113.6N126 S130 S131N126-D128 PolarHBondContact O-N 3.4Å; N126-D128 VanDerWaalsContact O-N 3.13Å; D128-S130 PolarHBondContact O-N 2.84Å; D128-S130 VanDerWaalsContact O-N 3.12Å; D128-S130 PolarHBondContact OD1-N 2.82Å; D128-S130 PolarHBondContact OD1-OG 2.64Å; D128-S130 VanDerWaalsContact OD1-OG 3.12Å; D128-S130 PolarHBondContact OD2-OG 2.97Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.14Å; D128-S131 PolarHBondContact OD1-OG 3.12Å; D128-S131 VanDerWaalsContact OD1-OG 3.14Å; D128-S131 PolarHBondContact OD2-OG 2.81Å
129L91.7Very high96.8Very high15 Ų1553.4 Ų53.48%0.07932%0.318CS..SBendtrans5132.1-177-53.8-179000113.4L108 L125 N126 E127 R156 L159L108-L129 HydrophobicContact CD2-CD1 4.27Å; L125-L129 HydrophobicContact CD2-CD2 3.69Å; L125-L129 HydrophobicContact CG-CD2 4.3Å; N126-L129 PolarHBondContact O-N 3.29Å; E127-L129 PolarHBondContact O-N 3.26Å; L129-R156 HydrophobicContact CB-CB 4.26Å; L129-R156 HydrophobicContact CB-CG 4.1Å; L129-R156 HydrophobicContact CD1-CG 4.25Å; L129-L159 HydrophobicContact CD1-CD1 4.45Å; L129-L159 HydrophobicContact CD2-CD1 4.06Å
130S93.6Very high96.9Very high64 Ų6454.1 Ų54.145%0.44831%0.305SS..SBendtrans-140.9-26.9-176.274.30000113.5D128D128-S130 PolarHBondContact O-N 2.84Å; D128-S130 VanDerWaalsContact O-N 3.12Å; D128-S130 PolarHBondContact OD1-N 2.82Å; D128-S130 PolarHBondContact OD1-OG 2.64Å; D128-S130 VanDerWaalsContact OD1-OG 3.12Å; D128-S130 PolarHBondContact OD2-OG 2.97Å
131S95.4Very high96.8Very high36 Ų3649.6 Ų49.625%0.25229%0.288SS..  trans-118.2162.4-179.566.20000112.5N126 D128N126-S131 WeakPolarHBondContact CB-O 3.36Å; N126-S131 WeakPolarHBondContact CB-OG 3.28Å; N126-S131 PolarHBondContact N-O 2.86Å; N126-S131 PolarHBondContact ND2-OG 2.97Å; D128-S131 VanDerWaalsContact CG-OG 3.26Å; D128-S131 PolarHBondContact OD1-N 3.14Å; D128-S131 PolarHBondContact OD1-OG 3.12Å; D128-S131 VanDerWaalsContact OD1-OG 3.14Å; D128-S131 PolarHBondContact OD2-OG 2.81Å
132W98.1Very high96.8Very high8 Ų843.9 Ų43.93%0.0326%0.258CS..EExtended strand (participates in β ladder)trans-121.5147.4-177.7-61.790.5000111.2Y115 I123 A124 L125 Q143 W146 E151 A152 L155Y115-W132 HydrophobicContact CE2-CZ3 4.32Å; I123-W132 HydrophobicContact CD1-CB 4.03Å; I123-W132 HydrophobicContact CD1-CD2 4.38Å; I123-W132 HydrophobicContact CD1-CE3 4.2Å; I123-W132 HydrophobicContact CD1-CG 4.33Å; I123-W132 HydrophobicContact CG1-CB 4.19Å; I123-W132 HydrophobicContact CG1-CE3 4.08Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.5Å; L125-W132 HydrophobicContact CB-CE3 4Å; L125-W132 HydrophobicContact CB-CH2 4.1Å; L125-W132 HydrophobicContact CB-CZ3 3.68Å; L125-W132 HydrophobicContact CD1-CD2 4.17Å; L125-W132 HydrophobicContact CD1-CE3 4.35Å; L125-W132 HydrophobicContact CD1-CH2 4.12Å; L125-W132 HydrophobicContact CD1-CZ2 3.93Å; L125-W132 HydrophobicContact CD1-CZ3 4.31Å; W132-Q143 HydrophobicContact CB-CG 4.21Å; W132-Q143 PolarHBondContact O-NE2 3Å; W132-W146 AromaticContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CZ3 4.47Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 AromaticContact CH2-CE3 3.47Å; W132-W146 HydrophobicContact CH2-CE3 3.47Å; W132-W146 VanDerWaalsContact CH2-CE3 3.47Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.65Å; W132-W146 HydrophobicContact CZ3-CE3 3.65Å; W132-W146 AromaticContact CZ3-CZ3 3.39Å; W132-W146 HydrophobicContact CZ3-CZ3 3.39Å; W132-E151 HydrophobicContact CZ2-CB 4.31Å; W132-A152 HydrophobicContact CZ2-CB 4.39Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 VanDerWaalsContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.62Å
133T98.4Very high96.8Very high79 Ų7945.7 Ų45.749%0.48527%0.267SS..EExtended strand (participates in β ladder)trans-110.5114.5168.4-64.40000109I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 2.98Å; I123-T133 WeakPolarHBondContact CG1-O 3.46Å; A124-T133 PolarHBondContact N-O 3.12Å; A124-T133 PolarHBondContact O-N 3.13Å; N126-T133 PolarHBondContact ND2-OG1 2.96Å; N126-T133 PolarHBondContact OD1-OG1 2.85Å
134A98.5Very high96.8Very high21 Ų2153.5 Ų53.517%0.17430%0.296CS..EExtended strand (participates in β ladder)trans-89.6136.2173.500000110.7A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.79Å; A134-Q140 HydrophobicContact CB-CG 3.94Å; A134-Q143 HydrophobicContact CB-CB 4.3Å
135A98.4Very high96.7Very high59 Ų5957.9 Ų57.949%0.48831%0.31SS..SBendtrans-77.4-30.7-177.700000113.2D121 Y122D121-A135 HydrophobicContact CB-CB 4.19Å; D121-A135 WeakPolarHBondContact O-CB 3.38Å; Y122-A135 WeakPolarHBondContact O-CB 3.36Å; Y122-A135 PolarHBondContact O-N 3.01Å
136D98Very high96.7Very high58 Ų5859.6 Ų59.631%0.3132%0.315SS..SBendtrans-151.8-176.5-178.568.718.9000113.5Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.28Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.36Å; Y84-D136 PolarHBondContact OH-OD1 3.26Å; Y84-D136 PolarHBondContact OH-OD2 2.84Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.89Å; D136-A138 WeakPolarHBondContact OD1-CB 3.48Å; D136-A138 PolarHBondContact OD1-N 2.88Å; D136-A139 PolarHBondContact O-N 3.4Å; D136-A139 WeakPolarHBondContact OD1-CB 3.38Å; D136-A139 PolarHBondContact OD1-N 2.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.19Å; D136-Q140 PolarHBondContact O-N 3.32Å
137T97.8Very high96.7Very high109 Ų10961.6 Ų61.667%0.66932%0.324SS*.Hα-helixtrans-63.9-31.7-178.4-51.20000113.2
138A97.3Very high96.9Very high11 Ų1159.1 Ų59.19%0.09133%0.326CS..Hα-helixtrans-70.2-44.4176.200000110.2Y84 D136 Q140 I141Y84-A138 HydrophobicContact CD1-CB 4.09Å; Y84-A138 HydrophobicContact CD2-CB 4.49Å; Y84-A138 HydrophobicContact CE1-CB 3.55Å; Y84-A138 HydrophobicContact CE2-CB 3.98Å; Y84-A138 VanDerWaalsContact CZ-CB 3.48Å; D136-A138 VanDerWaalsContact C-N 3.3Å; D136-A138 PolarHBondContact O-N 2.89Å; D136-A138 WeakPolarHBondContact OD1-CB 3.48Å; D136-A138 PolarHBondContact OD1-N 2.88Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.84Å; A138-I141 VanDerWaalsContact O-CB 3.31Å; A138-I141 WeakPolarHBondContact O-CB 3.37Å; A138-I141 PolarHBondContact O-N 3.41Å; A138-I141 VanDerWaalsContact O-N 3.08Å
139A98Very high97.1Very high0 Ų057.5 Ų57.50%032%0.324CS..Hα-helixtrans-62.3-31.7175.400000113.5Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD1-CB 4.39Å; Y122-A139 HydrophobicContact CD2-CB 3.9Å; Y122-A139 HydrophobicContact CE1-CB 4.26Å; Y122-A139 HydrophobicContact CE2-CB 3.79Å; Y122-A139 HydrophobicContact CG-CB 4.21Å; Y122-A139 WeakPolarHBondContact O-CB 3.5Å; A134-A139 HydrophobicContact CB-CB 3.79Å; D136-A139 PolarHBondContact O-N 3.4Å; D136-A139 WeakPolarHBondContact OD1-CB 3.38Å; D136-A139 PolarHBondContact OD1-N 2.94Å; A139-I141 PolarHBondContact O-N 3.46Å; A139-T142 WeakPolarHBondContact O-CA 3.27Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 2.95Å; A139-Q143 PolarHBondContact O-N 3.44Å
140Q98.5Very high97.3Very high74 Ų7463.9 Ų63.935%0.34635%0.347SS..Hα-helixtrans-59.7-27.5173.8-751751.700113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.94Å; D136-Q140 WeakPolarHBondContact O-CG 3.19Å; D136-Q140 PolarHBondContact O-N 3.32Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 2.84Å; Q140-R144 WeakPolarHBondContact O-CG 3.44Å; Q140-R144 PolarHBondContact O-N 3.2Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I97.8Very high97.3Very high65 Ų6563.8 Ų63.833%0.33334%0.34SS..Hα-helixtrans-66.3-43.3174.1-55.4171.9000110Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.23Å; Y83-I141 HydrophobicContact CD2-CD1 4.49Å; Y83-I141 HydrophobicContact CE1-CD1 4.37Å; Y83-I141 HydrophobicContact CE1-CG2 4.08Å; Y83-I141 HydrophobicContact CE2-CB 4.03Å; Y83-I141 HydrophobicContact CE2-CG2 3.99Å; Y83-I141 HydrophobicContact CG-CD1 4.3Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.27Å; A138-I141 VanDerWaalsContact O-CB 3.31Å; A138-I141 WeakPolarHBondContact O-CB 3.37Å; A138-I141 PolarHBondContact O-N 3.41Å; A138-I141 VanDerWaalsContact O-N 3.08Å; A139-I141 PolarHBondContact O-N 3.46Å; I141-K145 WeakPolarHBondContact O-CG 3.32Å; I141-K145 PolarHBondContact O-N 3.19Å
142T97.3Very high97.2Very high14 Ų1462.3 Ų62.39%0.08633%0.33CS..Hα-helixtrans-65.6-45.4175-670000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.24Å; Y122-T142 PolarHBondContact OH-OG1 2.97Å; I123-T142 HydrophobicContact CD1-CG2 4.21Å; A139-T142 WeakPolarHBondContact O-CA 3.27Å; A139-T142 WeakPolarHBondContact O-CB 3.43Å; A139-T142 PolarHBondContact O-N 2.95Å; T142-R144 PolarHBondContact O-N 3.11Å; T142-K145 WeakPolarHBondContact O-CB 3.2Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.13Å; T142-W146 HydrophobicContact CG2-CD2 3.69Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.39Å; T142-W146 PolarHBondContact O-N 3.05Å
143Q98.3Very high96.9Very high39 Ų3965.5 Ų65.518%0.18235%0.345CS..Hα-helixtrans-51.3-54.3178.1176.2174.520.500111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.82Å; W132-Q143 HydrophobicContact CB-CG 4.21Å; W132-Q143 PolarHBondContact O-NE2 3Å; A134-Q143 HydrophobicContact CB-CB 4.3Å; A139-Q143 PolarHBondContact O-N 3.44Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.81Å; Q143-W146 PolarHBondContact O-N 3.33Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; Q143-E147 HydrophobicContact CG-CG 4.33Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.48Å; Q143-E147 WeakPolarHBondContact O-CG 3.46Å; Q143-E147 PolarHBondContact O-N 3.13Å
144R98.2Very high96.4Very high167 Ų16767.7 Ų67.763%0.6335%0.35SS*.Hα-helixtrans-59.8-37.4-178.9-68.1172-169.5168.46.2112.6Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.44Å; Q140-R144 PolarHBondContact O-N 3.2Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.11Å; R144-A148 WeakPolarHBondContact O-CB 3.27Å; R144-A148 PolarHBondContact O-N 3.25Å; R144-A148 VanDerWaalsContact O-N 3.1Å
145K96.8Very high95.9Very high118 Ų11868.6 Ų68.651%0.51335%0.352SS..Hα-helixtrans-66.8-44.5176.9-73.3177.3175.6-1770111.5Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 2.86Å; I141-K145 WeakPolarHBondContact O-CG 3.32Å; I141-K145 PolarHBondContact O-N 3.19Å; T142-K145 WeakPolarHBondContact O-CB 3.2Å; T142-K145 PolarHBondContact O-N 3.45Å; T142-K145 VanDerWaalsContact O-N 3.13Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 2.81Å; K145-A148 PolarHBondContact O-N 3.43Å; K145-A149 WeakPolarHBondContact O-CB 3.35Å; K145-A149 PolarHBondContact O-N 3.44Å
146W96.9Very high95.3Very high49 Ų4970.1 Ų70.119%0.18635%0.345CS..Hα-helixtrans-71.2-36.7-178.4-74.54.7000112.8Y115 I123 W132 T142 Q143 A149 R150 E151Y115-W146 HydrophobicContact CD1-CH2 4.35Å; Y115-W146 AromaticContact CD2-CH2 3.83Å; Y115-W146 HydrophobicContact CD2-CH2 3.83Å; Y115-W146 AromaticContact CD2-CZ3 3.99Å; Y115-W146 HydrophobicContact CD2-CZ3 3.99Å; Y115-W146 AromaticContact CE1-CH2 3.97Å; Y115-W146 HydrophobicContact CE1-CH2 3.97Å; Y115-W146 AromaticContact CE2-CH2 3.39Å; Y115-W146 HydrophobicContact CE2-CH2 3.39Å; Y115-W146 AromaticContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CE2-CZ3 3.59Å; Y115-W146 HydrophobicContact CG-CH2 4.3Å; Y115-W146 AromaticContact CZ-CH2 3.48Å; Y115-W146 VanDerWaalsContact CZ-CH2 3.48Å; I123-W146 HydrophobicContact CD1-CE3 4.16Å; I123-W146 HydrophobicContact CD1-CZ3 4.42Å; I123-W146 HydrophobicContact CG2-CE3 4.44Å; I123-W146 HydrophobicContact CG2-CH2 4.09Å; I123-W146 HydrophobicContact CG2-CZ3 3.7Å; W132-W146 AromaticContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CE3 3.94Å; W132-W146 HydrophobicContact CD2-CZ3 4.47Å; W132-W146 AromaticContact CE2-CE3 3.77Å; W132-W146 AromaticContact CE3-CE3 3.86Å; W132-W146 HydrophobicContact CE3-CE3 3.86Å; W132-W146 AromaticContact CE3-CZ3 3.92Å; W132-W146 HydrophobicContact CE3-CZ3 3.92Å; W132-W146 AromaticContact CH2-CE3 3.47Å; W132-W146 HydrophobicContact CH2-CE3 3.47Å; W132-W146 VanDerWaalsContact CH2-CE3 3.47Å; W132-W146 AromaticContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CH2-CZ3 3.43Å; W132-W146 VanDerWaalsContact CH2-CZ3 3.43Å; W132-W146 HydrophobicContact CZ2-CD2 4.47Å; W132-W146 AromaticContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CE3 3.54Å; W132-W146 HydrophobicContact CZ2-CZ3 4.03Å; W132-W146 AromaticContact CZ3-CE3 3.65Å; W132-W146 HydrophobicContact CZ3-CE3 3.65Å; W132-W146 AromaticContact CZ3-CZ3 3.39Å; W132-W146 HydrophobicContact CZ3-CZ3 3.39Å; T142-W146 HydrophobicContact CG2-CD2 3.69Å; T142-W146 HydrophobicContact CG2-CE3 4.15Å; T142-W146 HydrophobicContact CG2-CG 4.1Å; T142-W146 HydrophobicContact CG2-CH2 4.23Å; T142-W146 HydrophobicContact CG2-CZ2 3.81Å; T142-W146 HydrophobicContact CG2-CZ3 4.39Å; T142-W146 PolarHBondContact O-N 3.05Å; Q143-W146 PolarHBondContact O-N 3.33Å; Q143-W146 VanDerWaalsContact O-N 3.14Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.38Å; W146-R150 PolarHBondContact O-N 2.9Å; W146-E151 HydrophobicContact CB-CB 3.98Å; W146-E151 HydrophobicContact CB-CG 3.81Å; W146-E151 HydrophobicContact CD2-CG 4.46Å; W146-E151 HydrophobicContact CG-CB 4.22Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 3.18Å
147E97.1Very high94.8Very high88 Ų8870.4 Ų70.441%0.41136%0.355SS..Hα-helixtrans-63.2-46.3171.7-72.4170.4175.400110.9Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.33Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.49Å; Q143-E147 PolarHBondContact NE2-OE1 3.49Å; Q143-E147 WeakPolarHBondContact O-CB 3.48Å; Q143-E147 WeakPolarHBondContact O-CG 3.46Å; Q143-E147 PolarHBondContact O-N 3.13Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.39Å; E147-R150 PolarHBondContact O-N 3Å; E147-R150 VanDerWaalsContact O-N 3.1Å
148A97Very high94.1Very high84 Ų8468.6 Ų68.669%0.69434%0.337SS*.Hα-helixtrans-62.6-35.3176.500000113R144 K145 R150R144-A148 WeakPolarHBondContact O-CB 3.27Å; R144-A148 PolarHBondContact O-N 3.25Å; R144-A148 VanDerWaalsContact O-N 3.1Å; K145-A148 PolarHBondContact O-N 3.43Å; A148-R150 VanDerWaalsContact C-N 3.31Å
149A96.3Very high93.3Very high49 Ų4968.3 Ų68.341%0.40533%0.334SS..THydrogen-bonded Turntrans-84.5-2.117700000113.9K145 W146 E147 E151K145-A149 WeakPolarHBondContact O-CB 3.35Å; K145-A149 PolarHBondContact O-N 3.44Å; W146-A149 CarbonylContact O-C 3.56Å; W146-A149 PolarHBondContact O-N 3.38Å; E147-A149 VanDerWaalsContact C-N 3.29Å; E147-A149 PolarHBondContact O-N 3.39Å; A149-E151 HydrophobicContact CB-CG 4.04Å; A149-E151 PolarHBondContact O-N 3.5Å
150R94.9Very high92.3Very high149 Ų14973.7 Ų73.756%0.56236%0.359SS*.THydrogen-bonded Turntrans54.638.1-177.6-54.3175.572.5-167.91.2112.7W146 E147 A148 A152 E153W146-R150 PolarHBondContact O-N 2.9Å; E147-R150 PolarHBondContact O-N 3Å; E147-R150 VanDerWaalsContact O-N 3.1Å; A148-R150 VanDerWaalsContact C-N 3.31Å; R150-A152 VanDerWaalsContact C-N 3.25Å; R150-A152 PolarHBondContact O-N 3.22Å; R150-E153 HydrophobicContact CB-CG 4.41Å; R150-E153 VanDerWaalsContact CZ-CD 3.43Å; R150-E153 IonicContact CZ-OE1 3.03Å; R150-E153 IonicContact CZ-OE2 3.43Å; R150-E153 IonicContact NE-OE1 3.22Å; R150-E153 PolarHBondContact NE-OE1 3.22Å; R150-E153 IonicContact NE-OE2 3.12Å; R150-E153 PolarHBondContact NE-OE2 2.85Å; R150-E153 IonicContact NH1-OE2 3.89Å; R150-E153 IonicContact NH2-OE1 2.66Å; R150-E153 PolarHBondContact NH2-OE1 3.05Å; R150-E153 IonicContact NH2-OE2 2.75Å; R150-E153 PolarHBondContact NH2-OE2 3.42Å; R150-E153 WeakPolarHBondContact O-CB 3.39Å; R150-E153 PolarHBondContact O-N 3.37Å; R150-E153 VanDerWaalsContact O-N 3.08Å
151E94.1Very high91.3Very high63 Ų6371.7 Ų71.729%0.29436%0.358SS..Hα-helixtrans-58.4-36.5-177.7-69.8-73177.800112.5W132 W146 A149 E153 Q154 L155W132-E151 HydrophobicContact CZ2-CB 4.31Å; W146-E151 HydrophobicContact CB-CB 3.98Å; W146-E151 HydrophobicContact CB-CG 3.81Å; W146-E151 HydrophobicContact CD2-CG 4.46Å; W146-E151 HydrophobicContact CG-CB 4.22Å; W146-E151 HydrophobicContact CG-CG 3.8Å; W146-E151 PolarHBondContact O-N 3.18Å; A149-E151 HydrophobicContact CB-CG 4.04Å; A149-E151 PolarHBondContact O-N 3.5Å; E151-E153 PolarHBondContact O-N 3.12Å; E151-Q154 PolarHBondContact O-N 3.26Å; E151-L155 WeakPolarHBondContact O-CG 3.45Å; E151-L155 PolarHBondContact O-N 3.48Å
152A93.9Very high90.4Very high5 Ų572.1 Ų72.14%0.04136%0.361CS..Hα-helixtrans-59.7-33.9178.300000112.4L125 W132 R150 L155 R156L125-A152 HydrophobicContact CD1-CB 3.92Å; W132-A152 HydrophobicContact CZ2-CB 4.39Å; R150-A152 VanDerWaalsContact C-N 3.25Å; R150-A152 PolarHBondContact O-N 3.22Å; A152-L155 PolarHBondContact O-N 3.28Å; A152-R156 VanDerWaalsContact O-CB 3.32Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 3.37Å
153E91.5Very high89.5Confident75 Ų7571.5 Ų71.535%0.3536%0.357SS..Hα-helixtrans-71.9-37.6179.4-63.1-179-159.300112.4R150 E151 L155 R156 A157R150-E153 HydrophobicContact CB-CG 4.41Å; R150-E153 VanDerWaalsContact CZ-CD 3.43Å; R150-E153 IonicContact CZ-OE1 3.03Å; R150-E153 IonicContact CZ-OE2 3.43Å; R150-E153 IonicContact NE-OE1 3.22Å; R150-E153 PolarHBondContact NE-OE1 3.22Å; R150-E153 IonicContact NE-OE2 3.12Å; R150-E153 PolarHBondContact NE-OE2 2.85Å; R150-E153 IonicContact NH1-OE2 3.89Å; R150-E153 IonicContact NH2-OE1 2.66Å; R150-E153 PolarHBondContact NH2-OE1 3.05Å; R150-E153 IonicContact NH2-OE2 2.75Å; R150-E153 PolarHBondContact NH2-OE2 3.42Å; R150-E153 WeakPolarHBondContact O-CB 3.39Å; R150-E153 PolarHBondContact O-N 3.37Å; R150-E153 VanDerWaalsContact O-N 3.08Å; E151-E153 PolarHBondContact O-N 3.12Å; E153-L155 VanDerWaalsContact C-N 3.34Å; E153-R156 PolarHBondContact O-N 2.93Å; E153-A157 WeakPolarHBondContact O-CB 3.42Å; E153-A157 PolarHBondContact O-N 2.93Å
154Q87.4Confident88.7Confident125 Ų12570.4 Ų70.458%0.58435%0.353SS*.Hα-helixtrans-64.9-42.7174.9-58.8-17530.300110.6E151 A157 Y158E151-Q154 PolarHBondContact O-N 3.26Å; Q154-A157 PolarHBondContact O-N 3.01Å; Q154-Y158 PolarHBondContact O-N 3.29Å; Q154-Y158 VanDerWaalsContact O-N 3.13Å
155L87.8Confident88.2Confident40 Ų4068.3 Ų68.321%0.20935%0.35CS..Hα-helixtrans-63.6-44.8175.1-70.4170.5000111.7N113 L125 W132 E151 A152 E153 A157 Y158 L159N113-L155 VanDerWaalsContact ND2-CD1 3.27Å; N113-L155 WeakPolarHBondContact ND2-CD1 3.47Å; N113-L155 VanDerWaalsContact ND2-CD2 3.35Å; N113-L155 WeakPolarHBondContact ND2-CD2 3.43Å; L125-L155 HydrophobicContact CD2-CD1 4.47Å; W132-L155 HydrophobicContact CH2-CD1 3.4Å; W132-L155 VanDerWaalsContact CH2-CD1 3.4Å; W132-L155 HydrophobicContact CZ2-CD1 3.62Å; E151-L155 WeakPolarHBondContact O-CG 3.45Å; E151-L155 PolarHBondContact O-N 3.48Å; A152-L155 PolarHBondContact O-N 3.28Å; E153-L155 VanDerWaalsContact C-N 3.34Å; L155-A157 PolarHBondContact O-N 3.35Å; L155-Y158 WeakPolarHBondContact O-CB 3.38Å; L155-Y158 PolarHBondContact O-N 3.03Å; L155-L159 WeakPolarHBondContact O-CB 3.45Å; L155-L159 VanDerWaalsContact O-CG 3.23Å; L155-L159 WeakPolarHBondContact O-CG 3.4Å; L155-L159 PolarHBondContact O-N 2.91Å
156R87.3Confident87.8Confident91 Ų9164.7 Ų64.734%0.34333%0.333SS..Hα-helixtrans-59.6-45.6176.9-173.9176.369.5-162.6-2111.4L129 A152 E153 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.26Å; L129-R156 HydrophobicContact CB-CG 4.1Å; L129-R156 HydrophobicContact CD1-CG 4.25Å; A152-R156 VanDerWaalsContact O-CB 3.32Å; A152-R156 WeakPolarHBondContact O-CB 3.36Å; A152-R156 PolarHBondContact O-N 3.37Å; E153-R156 PolarHBondContact O-N 2.93Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.03Å; R156-L159 PolarHBondContact O-N 3.01Å; R156-L159 VanDerWaalsContact O-N 3.13Å; R156-E160 WeakPolarHBondContact CD-OE1 3.42Å; R156-E160 VanDerWaalsContact CG-CD 3.42Å; R156-E160 HydrophobicContact CG-CG 4.04Å; R156-E160 VanDerWaalsContact CG-OE1 3.27Å; R156-E160 WeakPolarHBondContact CG-OE1 3.13Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 WeakPolarHBondContact O-CG 3.5Å; R156-E160 PolarHBondContact O-N 3.29Å
157A87Confident87.5Confident64 Ų6462.5 Ų62.553%0.52933%0.325SS..Hα-helixtrans-59.2-38.7176.800000112.4E153 Q154 L155 G161E153-A157 WeakPolarHBondContact O-CB 3.42Å; E153-A157 PolarHBondContact O-N 2.93Å; Q154-A157 PolarHBondContact O-N 3.01Å; L155-A157 PolarHBondContact O-N 3.35Å; A157-G161 PolarHBondContact O-N 2.81Å
158Y82.1Confident87.1Confident71 Ų7164.8 Ų64.828%0.27833%0.33SS..Hα-helixtrans-67.2-43.4173.9175.8-103.8000112.7Y98 Q154 L155 R156 L162 C163Y98-Y158 HydrophobicContact CE2-CE1 4.27Å; Q154-Y158 PolarHBondContact O-N 3.29Å; Q154-Y158 VanDerWaalsContact O-N 3.13Å; L155-Y158 WeakPolarHBondContact O-CB 3.38Å; L155-Y158 PolarHBondContact O-N 3.03Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.03Å; Y158-L162 HydrophobicContact CD2-CB 4.12Å; Y158-L162 HydrophobicContact CD2-CD1 4.11Å; Y158-L162 HydrophobicContact CE2-CB 4.12Å; Y158-L162 HydrophobicContact CE2-CD1 4.35Å; Y158-L162 PolarHBondContact O-N 3.38Å; Y158-C163 WeakPolarHBondContact CD1-SG 3.21Å; Y158-C163 WeakPolarHBondContact CE1-SG 3.31Å; Y158-C163 PolarHBondContact O-N 3.21Å; Y158-C163 PolarHBondContact O-SG 3.13Å
159L80.9Confident86.8Confident5 Ų566.4 Ų66.43%0.02632%0.318CS..Hα-helixtrans-69-37-178.9-69.6167.2000113.1Y100 L108 L125 L129 L155 R156 C163Y100-L159 HydrophobicContact CD1-CD2 4.03Å; Y100-L159 HydrophobicContact CG-CD2 4.44Å; L108-L159 HydrophobicContact CD2-CB 4.34Å; L125-L159 HydrophobicContact CD2-CD1 4.38Å; L129-L159 HydrophobicContact CD1-CD1 4.45Å; L129-L159 HydrophobicContact CD2-CD1 4.06Å; L155-L159 WeakPolarHBondContact O-CB 3.45Å; L155-L159 VanDerWaalsContact O-CG 3.23Å; L155-L159 WeakPolarHBondContact O-CG 3.4Å; L155-L159 PolarHBondContact O-N 2.91Å; R156-L159 PolarHBondContact O-N 3.01Å; R156-L159 VanDerWaalsContact O-N 3.13Å; L159-C163 WeakPolarHBondContact O-CB 2.9Å
160E78Confident86.7Confident112 Ų11264.1 Ų64.152%0.52330%0.299SS..Hα-helixtrans-81.7-26.3-179.3-70.3176.4170.500113L108 R156L108-E160 HydrophobicContact CD2-CG 3.91Å; R156-E160 WeakPolarHBondContact CD-OE1 3.42Å; R156-E160 VanDerWaalsContact CG-CD 3.42Å; R156-E160 HydrophobicContact CG-CG 4.04Å; R156-E160 VanDerWaalsContact CG-OE1 3.27Å; R156-E160 WeakPolarHBondContact CG-OE1 3.13Å; R156-E160 WeakPolarHBondContact O-CB 3.44Å; R156-E160 WeakPolarHBondContact O-CG 3.5Å; R156-E160 PolarHBondContact O-N 3.29Å
161G76.8Confident86.5Confident33 Ų3357.8 Ų57.834%0.3428%0.276SS..THydrogen-bonded Turntrans-101.2-90.5-179.100000113.5A157 C163 V164A157-G161 PolarHBondContact O-N 2.81Å; G161-C163 PolarHBondContact O-N 2.94Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.26Å
162L78.1Confident86.4Confident74 Ų7460.7 Ų60.739%0.38729%0.29SS..Hα-helixtrans-61.1-28.9-168.3-69.4173.4000113.6Y158 E165 W166Y158-L162 HydrophobicContact CD2-CB 4.12Å; Y158-L162 HydrophobicContact CD2-CD1 4.11Å; Y158-L162 HydrophobicContact CE2-CB 4.12Å; Y158-L162 HydrophobicContact CE2-CD1 4.35Å; Y158-L162 PolarHBondContact O-N 3.38Å; L162-E165 PolarHBondContact O-N 3.21Å; L162-W166 PolarHBondContact O-N 2.98Å
163C80.3Confident86.2Confident0 Ų062 Ų620%030%0.296CS..Hα-helixtrans-60.1-53.2179.1-76.60000112.1Y100 Y158 L159 G161 E165 W166 L167Y100-C163 HydrophobicContact CD1-CB 3.52Å; Y100-C163 WeakPolarHBondContact CD1-SG 3.46Å; Y100-C163 HydrophobicContact CD2-CB 4Å; Y100-C163 HydrophobicContact CE1-CB 3.25Å; Y100-C163 WeakPolarHBondContact CE1-SG 3.22Å; Y100-C163 HydrophobicContact CE2-CB 3.73Å; Y100-C163 WeakPolarHBondContact CE2-O 3.4Å; Y100-C163 HydrophobicContact CG-CB 3.9Å; Y100-C163 VanDerWaalsContact CZ-O 3.26Å; Y100-C163 PolarHBondContact OH-O 2.85Å; Y158-C163 WeakPolarHBondContact CD1-SG 3.21Å; Y158-C163 WeakPolarHBondContact CE1-SG 3.31Å; Y158-C163 PolarHBondContact O-N 3.21Å; Y158-C163 PolarHBondContact O-SG 3.13Å; L159-C163 WeakPolarHBondContact O-CB 2.9Å; G161-C163 PolarHBondContact O-N 2.94Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-E165 PolarHBondContact O-N 3.25Å; C163-W166 PolarHBondContact O-N 3.08Å; C163-L167 PolarHBondContact O-N 2.93Å
164V81.1Confident86.1Confident16 Ų1658.5 Ų58.510%0.09728%0.281CS..Hα-helixtrans-61.4-35.9-178.7177.80000111.4V102 G106 L108 G161 R168V102-V164 HydrophobicContact CG2-CG2 4.46Å; G106-V164 VanDerWaalsContact O-CG1 3.25Å; G106-V164 WeakPolarHBondContact O-CG1 3.49Å; L108-V164 HydrophobicContact CB-CG2 4.32Å; G161-V164 PolarHBondContact O-N 3.26Å; V164-R168 WeakPolarHBondContact O-CB 3.48Å; V164-R168 VanDerWaalsContact O-CG 3.26Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 2.96Å; V164-R168 VanDerWaalsContact O-N 3.13Å
165E86.9Confident86.2Confident124 Ų12457.6 Ų57.658%0.57928%0.275SS*.Hα-helixtrans-65.3-47.6177-64.5179.4170.900112.5L162 C163 R168 R169L162-E165 PolarHBondContact O-N 3.21Å; C163-E165 PolarHBondContact O-N 3.25Å; E165-R168 PolarHBondContact O-N 3.36Å; E165-R169 PolarHBondContact O-N 3.31Å
166W89.4Confident86Confident41 Ų4163.1 Ų63.116%0.15530%0.299CS..Hα-helixtrans-63.9-44.6178.7-79.8115.8000112.4M4 Y58 L162 C163 R168 R169 H170M4-W166 HydrophobicContact CE-CB 3.9Å; Y58-W166 AromaticContact CD2-CH2 3.71Å; Y58-W166 HydrophobicContact CD2-CH2 3.71Å; Y58-W166 AromaticContact CD2-CZ3 3.59Å; Y58-W166 HydrophobicContact CD2-CZ3 3.59Å; Y58-W166 HydrophobicContact CE2-CE3 4.14Å; Y58-W166 AromaticContact CE2-CH2 3.99Å; Y58-W166 HydrophobicContact CE2-CH2 3.99Å; Y58-W166 AromaticContact CE2-CZ3 3.54Å; Y58-W166 HydrophobicContact CE2-CZ3 3.54Å; L162-W166 PolarHBondContact O-N 2.98Å; C163-W166 PolarHBondContact O-N 3.08Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.03Å; W166-R169 PolarHBondContact O-N 3.17Å; W166-H170 VanDerWaalsContact O-CG 3.31Å; W166-H170 PolarHBondContact O-N 2.87Å; W166-H170 PolarHBondContact O-ND1 2.86Å; W166-H170 VanDerWaalsContact O-ND1 3.11Å
167L89.5Confident85.8Confident3 Ų362.7 Ų62.72%0.01631%0.307CS..Hα-helixtrans-62.8-42178.8179.458.9000111.4H2 M4 V27 Y100 V102 C163 R169 H170 L171H2-L167 HydrophobicContact CB-CD1 4.44Å; H2-L167 HydrophobicContact CB-CD2 4.04Å; M4-L167 HydrophobicContact CB-CD1 4.29Å; V27-L167 HydrophobicContact CG1-CD1 3.7Å; V27-L167 HydrophobicContact CG2-CD1 4.37Å; Y100-L167 HydrophobicContact CD2-CD2 4.47Å; Y100-L167 HydrophobicContact CE2-CB 3.79Å; Y100-L167 HydrophobicContact CE2-CD2 3.88Å; Y100-L167 HydrophobicContact CE2-CG 4.46Å; V102-L167 HydrophobicContact CB-CD2 3.87Å; V102-L167 HydrophobicContact CG2-CD2 3.57Å; C163-L167 PolarHBondContact O-N 2.93Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.12Å; L167-H170 PolarHBondContact O-N 3.18Å; L167-L171 HydrophobicContact CD1-CD1 4.03Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 3.86Å; L167-L171 HydrophobicContact CG-CG 4.26Å; L167-L171 WeakPolarHBondContact O-CB 3.34Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.18Å
168R88.7Confident85.5Confident137 Ų13760.6 Ų60.652%0.51729%0.287SS..Hα-helixtrans-59.3-44.7175.1-75.2175-174.51743.2112G106 V164 E165 W166 L171 E172G106-R168 PolarHBondContact O-NH2 2.94Å; V164-R168 WeakPolarHBondContact O-CB 3.48Å; V164-R168 VanDerWaalsContact O-CG 3.26Å; V164-R168 WeakPolarHBondContact O-CG 3.49Å; V164-R168 PolarHBondContact O-N 2.96Å; V164-R168 VanDerWaalsContact O-N 3.13Å; E165-R168 PolarHBondContact O-N 3.36Å; W166-R168 VanDerWaalsContact C-N 3.34Å; W166-R168 PolarHBondContact O-N 3.03Å; R168-L171 PolarHBondContact O-N 3.14Å; R168-E172 PolarHBondContact O-N 3.38Å
169R91.8Very high85.4Confident118 Ų11861.2 Ų61.245%0.44529%0.292SS..Hα-helixtrans-60.4-47.9176.8-178.5175.5177162.46.3111.7E54 E165 W166 L167 L171 E172 N173E54-R169 VanDerWaalsContact CD-NH2 3.33Å; E54-R169 IonicContact OE1-CZ 3.54Å; E54-R169 VanDerWaalsContact OE1-CZ 3.31Å; E54-R169 IonicContact OE1-NE 3.77Å; E54-R169 PolarHBondContact OE1-NE 3.18Å; E54-R169 IonicContact OE1-NH2 2.76Å; E54-R169 PolarHBondContact OE1-NH2 3.47Å; E54-R169 IonicContact OE2-CZ 3.64Å; E54-R169 IonicContact OE2-NE 3.67Å; E54-R169 PolarHBondContact OE2-NE 2.97Å; E54-R169 IonicContact OE2-NH1 3.63Å; E54-R169 IonicContact OE2-NH2 3.84Å; E54-R169 PolarHBondContact OE2-NH2 3.48Å; E165-R169 PolarHBondContact O-N 3.31Å; W166-R169 PolarHBondContact O-N 3.17Å; L167-R169 VanDerWaalsContact C-N 3.34Å; L167-R169 PolarHBondContact O-N 3.12Å; R169-L171 PolarHBondContact O-N 2.78Å; R169-E172 PolarHBondContact O-N 3.08Å; R169-N173 WeakPolarHBondContact O-CB 3.38Å; R169-N173 PolarHBondContact O-N 2.89Å; R169-N173 PolarHBondContact O-OD1 3.28Å
170H92.4Very high84.8Confident0 Ų070.1 Ų70.10%033%0.325CS..Hα-helixtrans-65.6-37.3178.8-62.9139.7000112.6M4 V27 F32 W50 I51 Y58 W166 L167 N173 G174M4-H170 PolarHBondContact SD-ND1 2.8Å; V27-H170 HydrophobicContact CG2-CB 4Å; F32-H170 AromaticContact CE2-CE1 3.82Å; F32-H170 AromaticContact CE2-NE2 3.92Å; W50-H170 HydrophobicContact CH2-CB 3.94Å; W50-H170 HydrophobicContact CZ3-CB 3.65Å; W50-H170 AromaticContact CZ3-CD2 3.82Å; W50-H170 AromaticContact CZ3-CG 3.92Å; I51-H170 VanDerWaalsContact CD1-CD2 3.45Å; I51-H170 WeakPolarHBondContact CD1-CD2 3.46Å; Y58-H170 AromaticContact CE2-NE2 3.91Å; Y58-H170 AromaticContact CZ-NE2 3.97Å; Y58-H170 PolarHBondContact OH-NE2 3.15Å; W166-H170 VanDerWaalsContact O-CG 3.31Å; W166-H170 PolarHBondContact O-N 2.87Å; W166-H170 PolarHBondContact O-ND1 2.86Å; W166-H170 VanDerWaalsContact O-ND1 3.11Å; L167-H170 PolarHBondContact O-N 3.18Å; H170-N173 PolarHBondContact O-N 3.14Å; H170-G174 PolarHBondContact O-N 3.37Å
171L91.8Very high83.4Confident16 Ų1673.1 Ų73.18%0.08437%0.369CS..Hα-helixtrans-66.9-36.7175.3-73.9172.1000112.6H2 V27 L167 R168 R169 G174 K175 L178H2-L171 HydrophobicContact CB-CD1 3.81Å; H2-L171 HydrophobicContact CB-CD2 4.24Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.44Å; V27-L171 HydrophobicContact CG1-CD2 4.09Å; L167-L171 HydrophobicContact CD1-CD1 4.03Å; L167-L171 HydrophobicContact CD1-CG 3.95Å; L167-L171 HydrophobicContact CG-CD1 3.86Å; L167-L171 HydrophobicContact CG-CG 4.26Å; L167-L171 WeakPolarHBondContact O-CB 3.34Å; L167-L171 VanDerWaalsContact O-CG 3.25Å; L167-L171 WeakPolarHBondContact O-CG 3.47Å; L167-L171 PolarHBondContact O-N 3.18Å; R168-L171 PolarHBondContact O-N 3.14Å; R169-L171 PolarHBondContact O-N 2.78Å; L171-G174 CarbonylContact O-C 3.59Å; L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 3.13Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.23Å
172E91.5Very high83.8Confident124 Ų12475.1 Ų75.158%0.57937%0.371SS*.Hα-helixtrans-68.1-45.8174.1-170.560.4-152.500110.6R168 R169 G174 K175R168-E172 PolarHBondContact O-N 3.38Å; R169-E172 PolarHBondContact O-N 3.08Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.68Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 2.74Å
173N91Very high84.1Confident33 Ų3375.2 Ų75.218%0.17637%0.37CS..Hα-helixtrans-57.9-44.7175.7-67.3-3.7000111.9W50 Q53 E54 R169 H170W50-N173 HydrophobicContact CE3-CB 4.12Å; Q53-N173 HydrophobicContact CG-CB 4.39Å; Q53-N173 PolarHBondContact NE2-OD1 3.1Å; E54-N173 PolarHBondContact OE1-ND2 3.27Å; R169-N173 WeakPolarHBondContact O-CB 3.38Å; R169-N173 PolarHBondContact O-N 2.89Å; R169-N173 PolarHBondContact O-OD1 3.28Å; H170-N173 PolarHBondContact O-N 3.14Å
174G88.9Confident84.3Confident2 Ų279.3 Ų79.32%0.02139%0.39CS..THydrogen-bonded Turntrans-95.812.8-175.700000114.7H170 L171 E172 E176 T177 L178H170-G174 PolarHBondContact O-N 3.37Å; L171-G174 CarbonylContact O-C 3.59Å; E172-G174 VanDerWaalsContact C-N 3.31Å; E172-G174 PolarHBondContact O-N 2.68Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.22Å; G174-E176 VanDerWaalsContact O-N 3.11Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.41Å; G174-T177 PolarHBondContact O-N 3.39Å; G174-T177 PolarHBondContact O-OG1 3.44Å; G174-L178 PolarHBondContact O-N 3.1Å
175K88.1Confident84.5Confident106 Ų10683.1 Ų83.146%0.46141%0.408SS..Hα-helixtrans-49.5-44.9-169.5-175.9174.1-173.4173.10113.5L171 E172 T177 Q179L171-K175 WeakPolarHBondContact O-CA 3.35Å; L171-K175 WeakPolarHBondContact O-CB 3.37Å; L171-K175 PolarHBondContact O-N 3.13Å; E172-K175 WeakPolarHBondContact O-CB 3.49Å; E172-K175 PolarHBondContact O-N 2.74Å; K175-T177 PolarHBondContact O-N 2.66Å; K175-Q179 WeakPolarHBondContact O-CB 3.42Å; K175-Q179 PolarHBondContact O-N 2.98Å
176E84.1Confident84.3Confident156 Ų15680.5 Ų80.573%0.72940%0.397SS*.Hα-helixtrans-67.7-14.6179.9-63.9-170.9172.700114.1G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.22Å; G174-E176 VanDerWaalsContact O-N 3.11Å; E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.35Å; E176-R180 VanDerWaalsContact O-CZ 3.3Å; E176-R180 PolarHBondContact O-NE 2.98Å; E176-R180 PolarHBondContact O-NH2 3.39Å
177T82.9Confident84Confident81 Ų8183.1 Ų83.150%0.49741%0.413SS..Hα-helixtrans-116-40.7-176.755.10000113W50 G174 K175W50-T177 VanDerWaalsContact CD1-OG1 3.27Å; G174-T177 CarbonylContact O-C 3.58Å; G174-T177 WeakPolarHBondContact O-CA 3.41Å; G174-T177 PolarHBondContact O-N 3.39Å; G174-T177 PolarHBondContact O-OG1 3.44Å; K175-T177 PolarHBondContact O-N 2.66Å
178L82Confident83.6Confident20 Ų2088.9 Ų88.911%0.10544%0.441CS..Hα-helixtrans-86.1-22.5-175.2-61.4173.5000113.1V27 T30 W50 L171 G174V27-L178 HydrophobicContact CB-CD1 4.34Å; V27-L178 HydrophobicContact CG1-CD1 3.85Å; V27-L178 HydrophobicContact CG1-CD2 4.47Å; T30-L178 HydrophobicContact CG2-CD2 4.26Å; W50-L178 HydrophobicContact CD2-CD1 4.39Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.86Å; W50-L178 HydrophobicContact CZ2-CD2 4.36Å; L171-L178 HydrophobicContact CD2-CB 4.27Å; L171-L178 HydrophobicContact CD2-CD1 4.23Å; G174-L178 PolarHBondContact O-N 3.1Å
179Q78.6Confident83.2Confident85 Ų8585.2 Ų85.240%0.39744%0.435SS..SBendtrans-111.617.9-177.6-58.2-177-3.500112.9K175 A181K175-Q179 WeakPolarHBondContact O-CB 3.42Å; K175-Q179 PolarHBondContact O-N 2.98Å; Q179-A181 PolarHBondContact O-N 2.89Å
180R68.3Low82.5Confident191 Ų19182.4 Ų82.472%0.72144%0.435SS*.  trans-73.1107.2166.9-71.1-170.1-173.3177.49.8108.2E176E176-R180 WeakPolarHBondContact O-CD 3.32Å; E176-R180 VanDerWaalsContact O-CG 3.3Å; E176-R180 WeakPolarHBondContact O-CG 3.35Å; E176-R180 VanDerWaalsContact O-CZ 3.3Å; E176-R180 PolarHBondContact O-NE 2.98Å; E176-R180 PolarHBondContact O-NH2 3.39Å
181A50.4Low81.6Confident175 Ų17589.9 Ų89.9100%1.44647%0.474SS*.  trans-72.10164.400000110.6Q179Q179-A181 PolarHBondContact O-N 2.89Å

Retrieved 181 of 181 residues in 190.1 ms (Link to these results)

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